4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid

C25H21NO2 — CID 139957866

IUPAC4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid
SMILESCc1ccc(N(c2ccc(C(=O)O)cc2)c2ccc3c(C)cccc3c2)cc1
InChIInChI=1S/C25H21NO2/c1-17-6-10-21(11-7-17)26(22-12-8-19(9-13-22)25(27)28)23-14-15-24-18(2)4-3-5-20(24)16-23/h3-16H,1-2H3,(H,27,28)
InChIKeyCXZJLHYIQBXYOW-UHFFFAOYSA-N
MW367.45 g/mol
LogP6.62
Rot. Bonds4

About 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid

4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid (PubChem CID 139957866) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid.

Molecular Properties

Compound Name4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid
PubChem CID139957866
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid
SMILESCc1ccc(N(c2ccc(C(=O)O)cc2)c2ccc3c(C)cccc3c2)cc1
InChIInChI=1S/C25H21NO2/c1-17-6-10-21(11-7-17)26(22-12-8-19(9-13-22)25(27)28)23-14-15-24-18(2)4-3-5-20(24)16-23/h3-16H,1-2H3,(H,27,28)
InChIKeyCXZJLHYIQBXYOW-UHFFFAOYSA-N
XLogP6.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid
CID 139957851
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
anthracene;4-methylbenzoic acid
CID 175030135
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone
CID 160630866
5-methylnaphthalene-2-carboxamide
CID 89351493
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
4-methyl-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 71210599
[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
CID 58084709
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid
CID 139962476
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid?
The IUPAC name of 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid (CID 139957866) is 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid.
What is the SMILES notation for 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid?
The canonical SMILES for 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid is Cc1ccc(N(c2ccc(C(=O)O)cc2)c2ccc3c(C)cccc3c2)cc1.
What is the InChIKey of 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid?
The InChIKey is CXZJLHYIQBXYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c1-17-6-10-21(11-7-17)26(22-12-8-19(9-13-22)25(27)28)23-14-15-24-18(2)4-3-5-20(24)16-23/h3-16H,1-2H3,(H,27,28).
What are the key properties of 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid?
4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid is sourced from PubChem (CID 139957866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).