2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid

C27H29NO3 — CID 159715829

IUPAC2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1C
InChIInChI=1S/C27H29NO3/c1-5-20-25(26(30)31)23(24-21(28(20)4)15-27(2,3)16-22(24)29)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,23H,5,15-16H2,1-4H3,(H,30,31)
InChIKeyMZKLJOSCEPARKR-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.77
Rot. Bonds4

About 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid

2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid (PubChem CID 159715829) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid
PubChem CID159715829
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1C
InChIInChI=1S/C27H29NO3/c1-5-20-25(26(30)31)23(24-21(28(20)4)15-27(2,3)16-22(24)29)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,23H,5,15-16H2,1-4H3,(H,30,31)
InChIKeyMZKLJOSCEPARKR-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-(4-(tert-butyl)phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3645030
Ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 44135961
4,5-dioxo-1-[(4-phenylphenyl)methyl]-7,8-dihydro-6H-quinoline-3-carboxylic acid
CID 46866291
methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58512897
Ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71014144
methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71450193
2-Methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71453824
Methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71453843
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-7-propan-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71455555
Methyl 4-(4-cyclohexylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71455556
Methyl 2,7,7-trimethyl-4-[4-(4-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71462735

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid?
The IUPAC name of 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid (CID 159715829) is 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid is CCC1=C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1C.
What is the InChIKey of 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid?
The InChIKey is MZKLJOSCEPARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-5-20-25(26(30)31)23(24-21(28(20)4)15-27(2,3)16-22(24)29)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,23H,5,15-16H2,1-4H3,(H,30,31).
What are the key properties of 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid?
2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid has a molecular weight of 415.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid is sourced from PubChem (CID 159715829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).