benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H29NO4 — CID 3092006

IUPACbenzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H29NO4/c1-17-23(26(30)32-16-18-8-6-5-7-9-18)24(19-10-12-20(31-4)13-11-19)25-21(28-17)14-27(2,3)15-22(25)29/h5-13,24,28H,14-16H2,1-4H3
InChIKeyIOGAFSFTYGVAMK-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.04
Rot. Bonds5

About benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3092006) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3092006
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namebenzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H29NO4/c1-17-23(26(30)32-16-18-8-6-5-7-9-18)24(19-10-12-20(31-4)13-11-19)25-21(28-17)14-27(2,3)15-22(25)29/h5-13,24,28H,14-16H2,1-4H3
InChIKeyIOGAFSFTYGVAMK-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

benzyl (4S)-4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354158
benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1106970
benzyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103058
benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103061
benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 4752338
benzyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103047
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
benzyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3091121
prop-2-enyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 155806187
(4-methoxyphenyl)methyl (4R)-4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123181
benzyl (4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101393
benzyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 4607049

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3092006) is benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IOGAFSFTYGVAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17-23(26(30)32-16-18-8-6-5-7-9-18)24(19-10-12-20(31-4)13-11-19)25-21(28-17)14-27(2,3)15-22(25)29/h5-13,24,28H,14-16H2,1-4H3.
What are the key properties of benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3092006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).