sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide

C104H76Cl17N8NaO14 — CID 160585889

IUPACsodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide
SMILESCNC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)OC.COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)C(N)Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1.O=C(Cl)c1c(Cl)cccc1Cl.O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.O=C(O)c1c(Cl)cccc1Cl.[Na+].[OH-]
InChIInChI=1S/C26H18Cl4N2O3.C25H16Cl4N2O3.C20H18Cl2N2O2.C19H16Cl2N2O2.C7H3Cl3O.C7H4Cl2O2.Na.H2O/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28;26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29;1-23-18(20(25)26-2)11-12-6-8-16-13(10-12)7-9-17(24-16)19-14(21)4-3-5-15(19)22;1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21;2*8-4-2-1-3-5(9)6(4)7(10)11;;/h2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34);3-10,18,23H,11H2,1-2H3;2-9,15H,10,22H2,1H3;1-3H;1-3H,(H,10,11);;1H2/q;;;;;;+1;/p-1
InChIKeyRCJPGKUNWNKQIU-UHFFFAOYSA-M
MW2287.48 g/mol
LogP25.63
Rot. Bonds23

About sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide

sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide (PubChem CID 160585889) has the molecular formula C104H76Cl17N8NaO14 and a molecular weight of 2287.48 g/mol. Its IUPAC name is sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide.

Molecular Properties

Compound Namesodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide
PubChem CID160585889
Molecular FormulaC104H76Cl17N8NaO14
Molecular Weight2287.48 g/mol
Exact Mass2278.01
IUPAC Namesodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide
SMILESCNC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)OC.COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)C(N)Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1.O=C(Cl)c1c(Cl)cccc1Cl.O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.O=C(O)c1c(Cl)cccc1Cl.[Na+].[OH-]
InChIInChI=1S/C26H18Cl4N2O3.C25H16Cl4N2O3.C20H18Cl2N2O2.C19H16Cl2N2O2.C7H3Cl3O.C7H4Cl2O2.Na.H2O/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28;26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29;1-23-18(20(25)26-2)11-12-6-8-16-13(10-12)7-9-17(24-16)19-14(21)4-3-5-15(19)22;1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21;2*8-4-2-1-3-5(9)6(4)7(10)11;;/h2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34);3-10,18,23H,11H2,1-2H3;2-9,15H,10,22H2,1H3;1-3H;1-3H,(H,10,11);;1H2/q;;;;;;+1;/p-1
InChIKeyRCJPGKUNWNKQIU-UHFFFAOYSA-M
XLogP25.63
TPSA348.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002287.48
LogP ≤ 525.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide with MolForge

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Related Compounds

N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
CID 10052832
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,6-dichloropyridin-4-yl)quinolin-6-yl]propanoic acid
CID 23647532
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid
CID 9958757
(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid
CID 44429938
methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
CID 10482608
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[2,6-dichloro-4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate
CID 57987642
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate
CID 57987653
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-(piperidin-4-ylmethyl)benzoyl]amino]propanoate
CID 59293449
3-[2-[(2,6-Dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylpropanoic acid
CID 69118813
[2-[[3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl benzoate
CID 69119291
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate
CID 86619055
3-(2,4-dichlorophenyl)-1-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one;3-(2,4-dichlorophenyl)propanoic acid;morpholin-4-yl(1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-10-yl)methanone;dihydrochloride
CID 157151108

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide?
The IUPAC name of sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide (CID 160585889) is sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide.
What is the SMILES notation for sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide?
The canonical SMILES for sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide is CNC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)OC.COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)C(N)Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1.O=C(Cl)c1c(Cl)cccc1Cl.O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.O=C(O)c1c(Cl)cccc1Cl.[Na+].[OH-].
What is the InChIKey of sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide?
The InChIKey is RCJPGKUNWNKQIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18Cl4N2O3.C25H16Cl4N2O3.C20H18Cl2N2O2.C19H16Cl2N2O2.C7H3Cl3O.C7H4Cl2O2.Na.H2O/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28;26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29;1-23-18(20(25)26-2)11-12-6-8-16-13(10-12)7-9-17(24-16)19-14(21)4-3-5-15(19)22;1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21;2*8-4-2-1-3-5(9)6(4)7(10)11;;/h2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34);3-10,18,23H,11H2,1-2H3;2-9,15H,10,22H2,1H3;1-3H;1-3H,(H,10,11);;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide?
sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide has a molecular weight of 2287.48 g/mol, XLogP of 25.63, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,6-dichlorobenzoic acid;2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;2,6-dichlorobenzoyl chloride;methyl 2-amino-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate;methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-(methylamino)propanoate;hydroxide is sourced from PubChem (CID 160585889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).