2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C27H26N2O4 — CID 71061726

IUPAC2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-17-4-3-5-22(14-17)29-26(33)28-21-9-6-18(7-10-21)19-8-11-23-20(15-19)12-13-27(2,25(23)32)16-24(30)31/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyHQQPDLQQGSSWBV-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.92
Rot. Bonds5

About 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061726) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061726
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-17-4-3-5-22(14-17)29-26(33)28-21-9-6-18(7-10-21)19-8-11-23-20(15-19)12-13-27(2,25(23)32)16-24(30)31/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyHQQPDLQQGSSWBV-UHFFFAOYSA-N
XLogP5.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid with MolForge

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Related Compounds

(1R,2R)-2-((4'-(((Phenylamino)carbonyl)amino)(1,1'-biphenyl)-4-yl)carbonyl)cyclopentanecarboxylic acid
CID 24768261
(1R,2R)-2-({4-[4-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768262
(1R,2R)-2-({4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768263
(1R,2R)-2-{[4-(4-{[(3-fluorophenyl)carbamoyl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 24768264
(1R,2R)-2-({4-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768266
(1R,2R)-2-{[4-(4-{[(4-cyanophenyl)carbamoyl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 24768269
(1R,2R)-2-({4-[4-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768270
2-Cyclohexyl-N-[(3-{[(2,4,6-Trimethylphenyl)carbamoyl]amino}naphthalen-2-Yl)carbonyl]-D-Alanine
CID 25195002
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
3-{2-[(3,4-Dimethylanilino)carbonyl]-3,5-dimethylphenyl}-2,2-dimethylpropanoic acid
CID 2803736
(1R,2R)-2-({4-[4-({[3-(methylcarbamoyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768267
(1S,2S)-2-[(4-{4-[(phenylcarbamoyl)amino]phenyl}phenyl)carbonyl]cyclopentane-1-carboxylic acid
CID 24768272

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061726) is 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is Cc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1.
What is the InChIKey of 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is HQQPDLQQGSSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-4-3-5-22(14-17)29-26(33)28-21-9-6-18(7-10-21)19-8-11-23-20(15-19)12-13-27(2,25(23)32)16-24(30)31/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,33).
What are the key properties of 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).