2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid

C26H22ClNO3 — CID 17058514

IUPAC2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid
SMILESCc1ccc(COc2ccc3ccccc3c2CNc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H22ClNO3/c1-17-6-8-18(9-7-17)16-31-25-13-10-19-4-2-3-5-21(19)23(25)15-28-20-11-12-24(27)22(14-20)26(29)30/h2-14,28H,15-16H2,1H3,(H,29,30)
InChIKeyOBSUBUYKFBUVLF-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.69
Rot. Bonds7

About 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid

2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid (PubChem CID 17058514) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid
PubChem CID17058514
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid
SMILESCc1ccc(COc2ccc3ccccc3c2CNc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H22ClNO3/c1-17-6-8-18(9-7-17)16-31-25-13-10-19-4-2-3-5-21(19)23(25)15-28-20-11-12-24(27)22(14-20)26(29)30/h2-14,28H,15-16H2,1H3,(H,29,30)
InChIKeyOBSUBUYKFBUVLF-UHFFFAOYSA-N
XLogP6.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid with MolForge

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Related Compounds

5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid
CID 17058502
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 17054851
N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylethanamine
CID 17054825
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]acetic acid
CID 66527086
(2S)-1-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]propan-2-ol
CID 29186721
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenoxyaniline
CID 126119075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid (CID 17058514) is 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid is Cc1ccc(COc2ccc3ccccc3c2CNc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid?
The InChIKey is OBSUBUYKFBUVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-17-6-8-18(9-7-17)16-31-25-13-10-19-4-2-3-5-21(19)23(25)15-28-20-11-12-24(27)22(14-20)26(29)30/h2-14,28H,15-16H2,1H3,(H,29,30).
What are the key properties of 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid?
2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid has a molecular weight of 431.92 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]benzoic acid is sourced from PubChem (CID 17058514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).