(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal

C23H21NO — CID 58898607

IUPAC(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/C=O)cc2)cc1
InChIInChI=1S/C23H21NO/c1-18-5-11-21(12-6-18)24(22-13-7-19(2)8-14-22)23-15-9-20(10-16-23)4-3-17-25/h3-17H,1-2H3/b4-3+
InChIKeyVEAPOHJVOUAJLT-ONEGZZNKSA-N
MW327.43 g/mol
LogP5.99
Rot. Bonds5

About (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal

(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal (PubChem CID 58898607) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
PubChem CID58898607
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/C=O)cc2)cc1
InChIInChI=1S/C23H21NO/c1-18-5-11-21(12-6-18)24(22-13-7-19(2)8-14-22)23-15-9-20(10-16-23)4-3-17-25/h3-17H,1-2H3/b4-3+
InChIKeyVEAPOHJVOUAJLT-ONEGZZNKSA-N
XLogP5.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal (CID 58898607) is (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal is Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/C=O)cc2)cc1.
What is the InChIKey of (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal?
The InChIKey is VEAPOHJVOUAJLT-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H21NO/c1-18-5-11-21(12-6-18)24(22-13-7-19(2)8-14-22)23-15-9-20(10-16-23)4-3-17-25/h3-17H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal?
(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal has a molecular weight of 327.43 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal is sourced from PubChem (CID 58898607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).