methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate

C26H18Cl4N2O3 — CID 69118593

IUPACmethyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H18Cl4N2O3/c1-35-26(34)16(25(33)32-24-19(29)6-3-7-20(24)30)13-14-8-10-21-15(12-14)9-11-22(31-21)23-17(27)4-2-5-18(23)28/h2-12,16H,13H2,1H3,(H,32,33)
InChIKeyXUYUJQQHIMJEAT-UHFFFAOYSA-N
MW548.25 g/mol
LogP7.49
Rot. Bonds6

About methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate

methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate (PubChem CID 69118593) has the molecular formula C26H18Cl4N2O3 and a molecular weight of 548.25 g/mol. Its IUPAC name is methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate
PubChem CID69118593
Molecular FormulaC26H18Cl4N2O3
Molecular Weight548.25 g/mol
Exact Mass546.01
IUPAC Namemethyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H18Cl4N2O3/c1-35-26(34)16(25(33)32-24-19(29)6-3-7-20(24)30)13-14-8-10-21-15(12-14)9-11-22(31-21)23-17(27)4-2-5-18(23)28/h2-12,16H,13H2,1H3,(H,32,33)
InChIKeyXUYUJQQHIMJEAT-UHFFFAOYSA-N
XLogP7.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.25
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate with MolForge

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Related Compounds

methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 68592571
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
CID 69130947
2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 150381280
methyl 2-amino-3-[6-(2,6-dichlorophenyl)naphthalen-2-yl]propanoate;hydrochloride
CID 69119079
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 87722212
ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate
CID 18621249
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704
2-amino-N-(2,6-dichlorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 77067964
dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate
CID 103972406

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate?
The IUPAC name of methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate (CID 69118593) is methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate is COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate?
The InChIKey is XUYUJQQHIMJEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl4N2O3/c1-35-26(34)16(25(33)32-24-19(29)6-3-7-20(24)30)13-14-8-10-21-15(12-14)9-11-22(31-21)23-17(27)4-2-5-18(23)28/h2-12,16H,13H2,1H3,(H,32,33).
What are the key properties of methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate?
methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate has a molecular weight of 548.25 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate is sourced from PubChem (CID 69118593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).