4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid

C31H25NO2 — CID 139957851

IUPAC4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid
SMILESCc1ccc(N(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C31H25NO2/c1-21-4-14-28(15-5-21)32(30-18-13-26-19-22(2)3-6-27(26)20-30)29-16-11-24(12-17-29)23-7-9-25(10-8-23)31(33)34/h3-20H,1-2H3,(H,33,34)
InChIKeyKPOZWLSNTPBCJW-UHFFFAOYSA-N
MW443.55 g/mol
LogP8.29
Rot. Bonds5

About 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid

4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid (PubChem CID 139957851) has the molecular formula C31H25NO2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid
PubChem CID139957851
Molecular FormulaC31H25NO2
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid
SMILESCc1ccc(N(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C31H25NO2/c1-21-4-14-28(15-5-21)32(30-18-13-26-19-22(2)3-6-27(26)20-30)29-16-11-24(12-17-29)23-7-9-25(10-8-23)31(33)34/h3-20H,1-2H3,(H,33,34)
InChIKeyKPOZWLSNTPBCJW-UHFFFAOYSA-N
XLogP8.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid
CID 139957866
N-[4-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 142369334
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
CID 139978978
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
6-N,6-N,16-N,16-N-tetrakis(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166032335
anthracene;4-methylbenzoic acid
CID 175030135
N-[4-(4-methylphenyl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine;1,3-xylene
CID 143269183
4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid
CID 122508574
indigane;4-methylbenzoic acid
CID 173230327
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663
alumane;4-methylbenzoic acid
CID 173230362

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid (CID 139957851) is 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid is Cc1ccc(N(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccc3cc(C)ccc3c2)cc1.
What is the InChIKey of 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid?
The InChIKey is KPOZWLSNTPBCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO2/c1-21-4-14-28(15-5-21)32(30-18-13-26-19-22(2)3-6-27(26)20-30)29-16-11-24(12-17-29)23-7-9-25(10-8-23)31(33)34/h3-20H,1-2H3,(H,33,34).
What are the key properties of 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid?
4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid is sourced from PubChem (CID 139957851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).