4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid

C25H18ClNO4 — CID 3008808

IUPAC4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Cl)c4)cccc3c2)cc1
InChIInChI=1S/C25H18ClNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyXCAWZPZVOHCSJG-UHFFFAOYSA-N
MW431.88 g/mol
LogP6.02
Rot. Bonds6

About 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 3008808) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID3008808
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Name4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Cl)c4)cccc3c2)cc1
InChIInChI=1S/C25H18ClNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyXCAWZPZVOHCSJG-UHFFFAOYSA-N
XLogP6.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Trpm4-IN-2
CID 1295523
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3-[2-(5-Chloro-2-phenylmethoxyphenyl)phenyl]-5-[(2-methoxyacetyl)amino]benzoic acid
CID 9983512
3-[2-(5-Chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid
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CID 10413628
3-Acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
CID 11754541
3-acetamido-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
CID 24949566
3-[N-(4-chlorophenyl)carbamoyl]naphthyl acetate
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CID 1144103
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CID 1216754
N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]-3-propoxybenzamide
CID 1717288

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid (CID 3008808) is 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Cl)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is XCAWZPZVOHCSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid has a molecular weight of 431.88 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-chlorophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3008808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).