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

C32H28N2O3 — CID 3744344

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-n4c(C)ccc4C)cc3)nc3ccc(C)cc23)cc1
InChIInChI=1S/C32H28N2O3/c1-20-5-10-25(11-6-20)31(35)19-37-32(36)28-18-30(33-29-16-7-21(2)17-27(28)29)24-12-14-26(15-13-24)34-22(3)8-9-23(34)4/h5-18H,19H2,1-4H3
InChIKeyRNGSRBFRKKEFTL-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.97
Rot. Bonds6

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

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 3744344) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
PubChem CID3744344
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-n4c(C)ccc4C)cc3)nc3ccc(C)cc23)cc1
InChIInChI=1S/C32H28N2O3/c1-20-5-10-25(11-6-20)31(35)19-37-32(36)28-18-30(33-29-16-7-21(2)17-27(28)29)24-12-14-26(15-13-24)34-22(3)8-9-23(34)4/h5-18H,19H2,1-4H3
InChIKeyRNGSRBFRKKEFTL-UHFFFAOYSA-N
XLogP6.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.97
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-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3728550
[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-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-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
[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
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 19646750
[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4050415

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 3744344) is [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-n4c(C)ccc4C)cc3)nc3ccc(C)cc23)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The InChIKey is RNGSRBFRKKEFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-20-5-10-25(11-6-20)31(35)19-37-32(36)28-18-30(33-29-16-7-21(2)17-27(28)29)24-12-14-26(15-13-24)34-22(3)8-9-23(34)4/h5-18H,19H2,1-4H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3744344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).