(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal

C17H16O2 — CID 102076702

IUPAC(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal
SMILESCOc1ccc(/C(=C/C=O)c2ccccc2)cc1C
InChIInChI=1S/C17H16O2/c1-13-12-15(8-9-17(13)19-2)16(10-11-18)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-10+
InChIKeyIKJDWKAQONURGG-MHWRWJLKSA-N
MW252.31 g/mol
LogP3.63
Rot. Bonds4

About (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal

(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal (PubChem CID 102076702) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal
PubChem CID102076702
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal
SMILESCOc1ccc(/C(=C/C=O)c2ccccc2)cc1C
InChIInChI=1S/C17H16O2/c1-13-12-15(8-9-17(13)19-2)16(10-11-18)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-10+
InChIKeyIKJDWKAQONURGG-MHWRWJLKSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.63
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-methoxy-3-methylphenyl)-3-phenylprop-2-enal?
The IUPAC name of (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal (CID 102076702) is (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal.
What is the SMILES notation for (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal?
The canonical SMILES for (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal is COc1ccc(/C(=C/C=O)c2ccccc2)cc1C.
What is the InChIKey of (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal?
The InChIKey is IKJDWKAQONURGG-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H16O2/c1-13-12-15(8-9-17(13)19-2)16(10-11-18)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-10+.
What are the key properties of (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal?
(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal has a molecular weight of 252.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal is sourced from PubChem (CID 102076702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).