N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide

C28H29ClN2O4 — CID 2200272

IUPACN-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C28H29ClN2O4/c1-4-5-14-35-21-12-8-19(9-13-21)30-26(33)23-15-22-24(16-28(2,3)17-25(22)32)31(27(23)34)20-10-6-18(29)7-11-20/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,30,33)
InChIKeyAPCFSVMNZZGEEP-UHFFFAOYSA-N
MW493.00 g/mol
LogP6.08
Rot. Bonds7

About N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide

N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide (PubChem CID 2200272) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
PubChem CID2200272
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC NameN-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C28H29ClN2O4/c1-4-5-14-35-21-12-8-19(9-13-21)30-26(33)23-15-22-24(16-28(2,3)17-25(22)32)31(27(23)34)20-10-6-18(29)7-11-20/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,30,33)
InChIKeyAPCFSVMNZZGEEP-UHFFFAOYSA-N
XLogP6.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
CID 1090177
N-(2,5-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
CID 1090171
2,4-dichloro-N-(4-propoxyphenyl)benzamide
CID 4942968
2-chloro-4,5-difluoro-N-(4-pentoxyphenyl)benzamide
CID 600447
acetic acid;1-(4-chlorophenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
CID 163342661
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
CID 4873639
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(4-hexoxyphenyl)benzamide
CID 22646312
N-(4-methylphenyl)-2,5-dioxo-1-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinoline-3-carboxamide
CID 46382827
N-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 17020149
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide (CID 2200272) is N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide is CCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
The InChIKey is APCFSVMNZZGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-4-5-14-35-21-12-8-19(9-13-21)30-26(33)23-15-22-24(16-28(2,3)17-25(22)32)31(27(23)34)20-10-6-18(29)7-11-20/h6-13,15H,4-5,14,16-17H2,1-3H3,(H,30,33).
What are the key properties of N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide has a molecular weight of 493.00 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 2200272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).