3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid

C23H21NO2 — CID 123339824

IUPAC3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO2/c1-17-3-10-20(11-4-17)24(21-12-5-18(2)6-13-21)22-14-7-19(8-15-22)9-16-23(25)26/h3-16H,1-2H3,(H,25,26)
InChIKeyGYSAFKBMHILNGG-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.87
Rot. Bonds5

About 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid

3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid (PubChem CID 123339824) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
PubChem CID123339824
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO2/c1-17-3-10-20(11-4-17)24(21-12-5-18(2)6-13-21)22-14-7-19(8-15-22)9-16-23(25)26/h3-16H,1-2H3,(H,25,26)
InChIKeyGYSAFKBMHILNGG-UHFFFAOYSA-N
XLogP5.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 123770908
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
ethane;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 143133606
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-methyl-N,N-bis[4-[2-[4-(4-methylphenyl)phenyl]ethenyl]phenyl]aniline
CID 59805421
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
N-[4-(3,4-diphenylbuta-1,3-dienyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54320320
(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
CID 58898607
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
2-[(Z)-3-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476758

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid (CID 123339824) is 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid?
The InChIKey is GYSAFKBMHILNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-17-3-10-20(11-4-17)24(21-12-5-18(2)6-13-21)22-14-7-19(8-15-22)9-16-23(25)26/h3-16H,1-2H3,(H,25,26).
What are the key properties of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid?
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid has a molecular weight of 343.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 123339824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).