2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid

C27H25ClN2O4 — CID 71062675

IUPAC2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCc2cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H25ClN2O4/c1-27(2,25(32)33)23-13-9-18-14-17(8-12-22(18)24(23)31)16-6-10-20(11-7-16)29-26(34)30-21-5-3-4-19(28)15-21/h3-8,10-12,14-15,23H,9,13H2,1-2H3,(H,32,33)(H2,29,30,34)
InChIKeyLAXQTSCQSWMNKS-UHFFFAOYSA-N
MW476.96 g/mol
LogP6.51
Rot. Bonds5

About 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid

2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid (PubChem CID 71062675) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid
PubChem CID71062675
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCc2cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H25ClN2O4/c1-27(2,25(32)33)23-13-9-18-14-17(8-12-22(18)24(23)31)16-6-10-20(11-7-16)29-26(34)30-21-5-3-4-19(28)15-21/h3-8,10-12,14-15,23H,9,13H2,1-2H3,(H,32,33)(H2,29,30,34)
InChIKeyLAXQTSCQSWMNKS-UHFFFAOYSA-N
XLogP6.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 118467814
2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 71062802
1-[2-(6-methyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrimidin-5-yl]-3-phenylurea
CID 141353895
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
CID 118467805
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate
CID 89240007
2-[5-[4-[(3-chlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69240310
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478
N-(3-chlorophenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967452
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061772
CID 168763640
CID 168763640

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid (CID 71062675) is 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCc2cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ccc2C1=O.
What is the InChIKey of 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid?
The InChIKey is LAXQTSCQSWMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-27(2,25(32)33)23-13-9-18-14-17(8-12-22(18)24(23)31)16-6-10-20(11-7-16)29-26(34)30-21-5-3-4-19(28)15-21/h3-8,10-12,14-15,23H,9,13H2,1-2H3,(H,32,33)(H2,29,30,34).
What are the key properties of 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid?
2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid has a molecular weight of 476.96 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 71062675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).