2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal

C17H16O2 — CID 54097134

IUPAC2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
SMILESCC(C=O)=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c1-14(12-18)11-15-7-9-17(10-8-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeyMXXIRPYKQFWOLZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.87
Rot. Bonds5

About 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal

2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal (PubChem CID 54097134) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
PubChem CID54097134
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
SMILESCC(C=O)=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c1-14(12-18)11-15-7-9-17(10-8-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeyMXXIRPYKQFWOLZ-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.87
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'}

Analyze 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,3Z)-2,3-bis[(4-phenylmethoxyphenyl)methylidene]butanedial
CID 11248500
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
CID 72968223
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal?
The IUPAC name of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal (CID 54097134) is 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal?
The canonical SMILES for 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal is CC(C=O)=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal?
The InChIKey is MXXIRPYKQFWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-14(12-18)11-15-7-9-17(10-8-15)19-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3.
What are the key properties of 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal?
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal has a molecular weight of 252.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal is sourced from PubChem (CID 54097134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).