2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)

C77H52Cl12N6O9 — CID 158821632

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/2C26H18Cl4N2O3.C25H16Cl4N2O3/c2*1-35-26(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/h2*2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34)
InChIKeyIVYGUSIMSYDELB-UHFFFAOYSA-N
MW1630.73 g/mol
LogP21.00
Rot. Bonds18

About 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)

2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate) (PubChem CID 158821632) has the molecular formula C77H52Cl12N6O9 and a molecular weight of 1630.73 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate).

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)
PubChem CID158821632
Molecular FormulaC77H52Cl12N6O9
Molecular Weight1630.73 g/mol
Exact Mass1624.01
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/2C26H18Cl4N2O3.C25H16Cl4N2O3/c2*1-35-26(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/h2*2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34)
InChIKeyIVYGUSIMSYDELB-UHFFFAOYSA-N
XLogP21.00
TPSA215.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.73
LogP ≤ 521.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate) (CID 158821632) is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate).
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate) is COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.O=C(NC(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)?
The InChIKey is IVYGUSIMSYDELB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H18Cl4N2O3.C25H16Cl4N2O3/c2*1-35-26(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/h2*2-12,22H,13H2,1H3,(H,32,33);1-11,21H,12H2,(H,31,32)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate)?
2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate) has a molecular weight of 1630.73 g/mol, XLogP of 21.00, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;bis(methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate) is sourced from PubChem (CID 158821632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).