methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H29NO3 — CID 71462736

IUPACmethyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C27H29NO3/c1-16-8-6-7-9-20(16)18-10-12-19(13-11-18)24-23(26(30)31-5)17(2)28-21-14-27(3,4)15-22(29)25(21)24/h6-13,24,28H,14-15H2,1-5H3
InChIKeyJUHZVTUXZRGCJW-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.44
Rot. Bonds3

About methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71462736) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID71462736
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Namemethyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C27H29NO3/c1-16-8-6-7-9-20(16)18-10-12-19(13-11-18)24-23(26(30)31-5)17(2)28-21-14-27(3,4)15-22(29)25(21)24/h6-13,24,28H,14-15H2,1-5H3
InChIKeyJUHZVTUXZRGCJW-UHFFFAOYSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
methyl 4-[4-(benzenesulfonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 166034049
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 679411
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674

Frequently Asked Questions

What is the IUPAC name of methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 71462736) is methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2C)cc1.
What is the InChIKey of methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JUHZVTUXZRGCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-16-8-6-7-9-20(16)18-10-12-19(13-11-18)24-23(26(30)31-5)17(2)28-21-14-27(3,4)15-22(29)25(21)24/h6-13,24,28H,14-15H2,1-5H3.
What are the key properties of methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71462736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).