[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate

C31H25ClN2O3 — CID 3728550

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C31H25ClN2O3/c1-19-4-15-28-26(16-19)27(31(36)37-18-30(35)23-7-11-24(32)12-8-23)17-29(33-28)22-9-13-25(14-10-22)34-20(2)5-6-21(34)3/h4-17H,18H2,1-3H3
InChIKeyXIXIGUUICYKNDA-UHFFFAOYSA-N
MW509.01 g/mol
LogP7.31
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 3728550) has the molecular formula C31H25ClN2O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
PubChem CID3728550
Molecular FormulaC31H25ClN2O3
Molecular Weight509.01 g/mol
Exact Mass508.16
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C31H25ClN2O3/c1-19-4-15-28-26(16-19)27(31(36)37-18-30(35)23-7-11-24(32)12-8-23)17-29(33-28)22-9-13-25(14-10-22)34-20(2)5-6-21(34)3/h4-17H,18H2,1-3H3
InChIKeyXIXIGUUICYKNDA-UHFFFAOYSA-N
XLogP7.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3744344
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3728721
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3795068
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 5085860
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106450
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
[2-(4-methylphenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5085863
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 5244074
phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3290944

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 3728550) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The InChIKey is XIXIGUUICYKNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O3/c1-19-4-15-28-26(16-19)27(31(36)37-18-30(35)23-7-11-24(32)12-8-23)17-29(33-28)22-9-13-25(14-10-22)34-20(2)5-6-21(34)3/h4-17H,18H2,1-3H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3728550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).