5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid

C31H25ClN2O6 — CID 121332718

IUPAC5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(Oc3cccc4c3CCCC4=O)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIInChI=1S/C31H25ClN2O6/c1-39-27-14-12-18(16-22(27)30(36)37)19-13-15-29(40-28-11-5-6-20-21(28)7-4-10-26(20)35)25(17-19)34-31(38)33-24-9-3-2-8-23(24)32/h2-3,5-6,8-9,11-17H,4,7,10H2,1H3,(H,36,37)(H2,33,34,38)
InChIKeyJGEZNLVXDTTXDF-UHFFFAOYSA-N
MW557.00 g/mol
LogP7.67
Rot. Bonds7

About 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid

5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid (PubChem CID 121332718) has the molecular formula C31H25ClN2O6 and a molecular weight of 557.00 g/mol. Its IUPAC name is 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid
PubChem CID121332718
Molecular FormulaC31H25ClN2O6
Molecular Weight557.00 g/mol
Exact Mass556.14
IUPAC Name5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(Oc3cccc4c3CCCC4=O)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIInChI=1S/C31H25ClN2O6/c1-39-27-14-12-18(16-22(27)30(36)37)19-13-15-29(40-28-11-5-6-20-21(28)7-4-10-26(20)35)25(17-19)34-31(38)33-24-9-3-2-8-23(24)32/h2-3,5-6,8-9,11-17H,4,7,10H2,1H3,(H,36,37)(H2,33,34,38)
InChIKeyJGEZNLVXDTTXDF-UHFFFAOYSA-N
XLogP7.67
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
CID 121332658
5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid
CID 121332569
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
CID 121332686
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]benzoic acid
CID 121332656
1-(2-chlorophenyl)-3-[2-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)phenyl]urea
CID 143404539
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
1-(3,4-dichlorophenyl)-3-[6-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]-3-pyridinyl]urea
CID 18673943
4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121332744
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
2-benzamido-4-(4-chloro-3-methoxyphenyl)benzoic acid
CID 174641958
N-(2-chlorophenyl)-2-hydroxy-6-methoxybenzamide
CID 84579322
3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332661

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid (CID 121332718) is 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid is COc1ccc(-c2ccc(Oc3cccc4c3CCCC4=O)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid?
The InChIKey is JGEZNLVXDTTXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O6/c1-39-27-14-12-18(16-22(27)30(36)37)19-13-15-29(40-28-11-5-6-20-21(28)7-4-10-26(20)35)25(17-19)34-31(38)33-24-9-3-2-8-23(24)32/h2-3,5-6,8-9,11-17H,4,7,10H2,1H3,(H,36,37)(H2,33,34,38).
What are the key properties of 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid?
5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid has a molecular weight of 557.00 g/mol, XLogP of 7.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chlorophenyl)carbamoylamino]-4-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 121332718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).