3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid

C30H29NO2 — CID 118564200

IUPAC3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(CCC(=O)O)cc3C)cc2)cc1
InChIInChI=1S/C30H29NO2/c1-21-4-12-26(13-5-21)31(27-14-6-22(2)7-15-27)28-16-10-25(11-17-28)29-18-8-24(20-23(29)3)9-19-30(32)33/h4-8,10-18,20H,9,19H2,1-3H3,(H,32,33)
InChIKeyXQFXGYBCHMQVHA-UHFFFAOYSA-N
MW435.57 g/mol
LogP7.77
Rot. Bonds7

About 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid

3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid (PubChem CID 118564200) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid
PubChem CID118564200
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Name3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(CCC(=O)O)cc3C)cc2)cc1
InChIInChI=1S/C30H29NO2/c1-21-4-12-26(13-5-21)31(27-14-6-22(2)7-15-27)28-16-10-25(11-17-28)29-18-8-24(20-23(29)3)9-19-30(32)33/h4-8,10-18,20H,9,19H2,1-3H3,(H,32,33)
InChIKeyXQFXGYBCHMQVHA-UHFFFAOYSA-N
XLogP7.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid (CID 118564200) is 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(CCC(=O)O)cc3C)cc2)cc1.
What is the InChIKey of 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid?
The InChIKey is XQFXGYBCHMQVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c1-21-4-12-26(13-5-21)31(27-14-6-22(2)7-15-27)28-16-10-25(11-17-28)29-18-8-24(20-23(29)3)9-19-30(32)33/h4-8,10-18,20H,9,19H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid?
3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid has a molecular weight of 435.57 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118564200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).