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

C25H20ClNO3 — CID 3008806

IUPAC4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1
InChIInChI=1S/C25H20ClNO3/c26-21-5-2-6-23(14-21)30-16-20-4-1-3-19-13-22(11-12-24(19)20)27-15-17-7-9-18(10-8-17)25(28)29/h1-14,27H,15-16H2,(H,28,29)
InChIKeyAFXOVFUJPCHPGE-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.38
Rot. Bonds7

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

4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 3008806) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID3008806
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1
InChIInChI=1S/C25H20ClNO3/c26-21-5-2-6-23(14-21)30-16-20-4-1-3-19-13-22(11-12-24(19)20)27-15-17-7-9-18(10-8-17)25(28)29/h1-14,27H,15-16H2,(H,28,29)
InChIKeyAFXOVFUJPCHPGE-UHFFFAOYSA-N
XLogP6.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[4-[(4-Chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 125616706
4-[[5-[(3-Chlorophenoxy)methyl]-2-naphthyl]carbamoyl]benzoic acid
CID 3008802
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-[(4-Bromophenoxy)methyl]-2-naphthyl]amino]methyl]benzoic acid
CID 3008807
N-[5-(3-Chloro-benzyloxy)-naphthalen-2-yl]-terephthalamic acid
CID 3008808
3-(Butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
CID 10051678
2,2-Dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
CID 57393687
3-[[4-[(4-Chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid (CID 3008806) is 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3c(COc4cccc(Cl)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is AFXOVFUJPCHPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-21-5-2-6-23(14-21)30-16-20-4-1-3-19-13-22(11-12-24(19)20)27-15-17-7-9-18(10-8-17)25(28)29/h1-14,27H,15-16H2,(H,28,29).
What are the key properties of 4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid?
4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 417.89 g/mol, XLogP of 6.38, 7 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]amino]methyl]benzoic acid is sourced from PubChem (CID 3008806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).