2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid

C34H33NO2 — CID 123873968

IUPAC2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(C)c1)C(=O)O
InChIInChI=1S/C34H33NO2/c1-5-29(34(36)37)23-28-11-15-30(26(4)22-28)14-10-27-12-20-33(21-13-27)35(31-16-6-24(2)7-17-31)32-18-8-25(3)9-19-32/h6-23H,5H2,1-4H3,(H,36,37)
InChIKeySJBRVDXSBAKQBN-UHFFFAOYSA-N
MW487.64 g/mol
LogP9.13
Rot. Bonds8

About 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid

2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid (PubChem CID 123873968) has the molecular formula C34H33NO2 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid
PubChem CID123873968
Molecular FormulaC34H33NO2
Molecular Weight487.64 g/mol
Exact Mass487.25
IUPAC Name2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(C)c1)C(=O)O
InChIInChI=1S/C34H33NO2/c1-5-29(34(36)37)23-28-11-15-30(26(4)22-28)14-10-27-12-20-33(21-13-27)35(31-16-6-24(2)7-17-31)32-18-8-25(3)9-19-32/h6-23H,5H2,1-4H3,(H,36,37)
InChIKeySJBRVDXSBAKQBN-UHFFFAOYSA-N
XLogP9.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid (CID 123873968) is 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c(C)c1)C(=O)O.
What is the InChIKey of 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid?
The InChIKey is SJBRVDXSBAKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO2/c1-5-29(34(36)37)23-28-11-15-30(26(4)22-28)14-10-27-12-20-33(21-13-27)35(31-16-6-24(2)7-17-31)32-18-8-25(3)9-19-32/h6-23H,5H2,1-4H3,(H,36,37).
What are the key properties of 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid?
2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid has a molecular weight of 487.64 g/mol, XLogP of 9.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 123873968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).