4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid

C25H18ClNO4 — CID 3008802

IUPAC4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1
InChIInChI=1S/C25H18ClNO4/c26-20-5-2-6-22(14-20)31-15-19-4-1-3-18-13-21(11-12-23(18)19)27-24(28)16-7-9-17(10-8-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyDADLQQSQNPDMSN-UHFFFAOYSA-N
MW431.88 g/mol
LogP6.02
Rot. Bonds6

About 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 3008802) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID3008802
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Name4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1
InChIInChI=1S/C25H18ClNO4/c26-20-5-2-6-22(14-20)31-15-19-4-1-3-18-13-21(11-12-23(18)19)27-24(28)16-7-9-17(10-8-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyDADLQQSQNPDMSN-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

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
CID 10028359
3-[2-(5-Chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid
CID 10413628
3-Acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
CID 11754541
3-[N-(4-chlorophenyl)carbamoyl]naphthyl acetate
CID 736311
3-[4-(4-Chloro-phenoxymethyl)-benzoylamino]-benzoic acid
CID 1144103
4-[(4-Chlorophenoxy)carbonyl]benzyl 3-(acetylamino)benzoate
CID 1262012
4-(4-{[(2-Chlorophenoxy)acetyl]amino}benzoyl)benzoic acid
CID 1300837
4-[[5-[(4-Bromophenoxy)methyl]-2-naphthyl]carbamoyl]benzoic acid
CID 3008803
N-[5-(3-Trifluoromethyl-phenoxymethyl)-naphthalen-2-yl]-terephthalamic acid
CID 3008804
4-[[[5-(Phenoxymethyl)-2-naphthyl]amino]methyl]benzoic acid
CID 3008805
4-[[[5-[(3-Chlorophenoxy)methyl]-2-naphthyl]amino]methyl]benzoic acid
CID 3008806

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid (CID 3008802) is 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is DADLQQSQNPDMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO4/c26-20-5-2-6-22(14-20)31-15-19-4-1-3-18-13-21(11-12-23(18)19)27-24(28)16-7-9-17(10-8-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[(3-chlorophenoxy)methyl]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-chlorophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3008802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).