dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate

C27H20Cl2N2O5 — CID 4124559

IUPACdimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1
InChIInChI=1S/C27H20Cl2N2O5/c1-14-23(25(32)31-22-12-15(26(33)35-2)8-10-19(22)27(34)36-3)18-6-4-5-7-21(18)30-24(14)17-11-9-16(28)13-20(17)29/h4-13H,1-3H3,(H,31,32)
InChIKeyWVSQLPVZSQYRKV-UHFFFAOYSA-N
MW523.37 g/mol
LogP6.34
Rot. Bonds5

About dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4124559) has the molecular formula C27H20Cl2N2O5 and a molecular weight of 523.37 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID4124559
Molecular FormulaC27H20Cl2N2O5
Molecular Weight523.37 g/mol
Exact Mass522.07
IUPAC Namedimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1
InChIInChI=1S/C27H20Cl2N2O5/c1-14-23(25(32)31-22-12-15(26(33)35-2)8-10-19(22)27(34)36-3)18-6-4-5-7-21(18)30-24(14)17-11-9-16(28)13-20(17)29/h4-13H,1-3H3,(H,31,32)
InChIKeyWVSQLPVZSQYRKV-UHFFFAOYSA-N
XLogP6.34
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 2259444
2-(2,4-dichlorophenyl)-3-methyl-N-(2-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3662094
2-(2,4-dichlorophenyl)-3-methyl-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3498763
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
2-(2,4-dichlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4108554
2-(2,4-dichlorophenyl)-N-[8-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]octyl]-3-methylquinoline-4-carboxamide
CID 4245639
2-(2,4-dichlorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 4112030
methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595063
N-[2-(3-chlorophenyl)ethyl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
CID 4651997
methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682174
2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
CID 3533143
2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3320099

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate (CID 4124559) is dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1.
What is the InChIKey of dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is WVSQLPVZSQYRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5/c1-14-23(25(32)31-22-12-15(26(33)35-2)8-10-19(22)27(34)36-3)18-6-4-5-7-21(18)30-24(14)17-11-9-16(28)13-20(17)29/h4-13H,1-3H3,(H,31,32).
What are the key properties of dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 523.37 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4124559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).