2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal

C17H16O3 — CID 174932232

IUPAC2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal
SMILESCOc1ccc(CC=C(C=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16O3/c1-20-17-10-3-13(4-11-17)2-5-15(12-18)14-6-8-16(19)9-7-14/h3-12,19H,2H2,1H3
InChIKeyWFSKBIMJQPODEK-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.23
Rot. Bonds5

About 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal

2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal (PubChem CID 174932232) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal
PubChem CID174932232
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal
SMILESCOc1ccc(CC=C(C=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16O3/c1-20-17-10-3-13(4-11-17)2-5-15(12-18)14-6-8-16(19)9-7-14/h3-12,19H,2H2,1H3
InChIKeyWFSKBIMJQPODEK-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,4-bis(4-methoxyphenyl)but-2-enal
CID 10493156
(E)-2,4-bis(4-methoxyphenyl)but-2-en-1-ol
CID 155188372
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
1-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethanethione
CID 135990626
methane;4-methoxyphenol
CID 159494332
3-imino-2-(4-methoxyphenyl)prop-2-enal
CID 135778343
4-[(E)-3-(4-methoxyphenyl)but-2-en-2-yl]phenol
CID 71251039
(E)-2-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-enal
CID 102460095
(Z)-2-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 21283706
(4-methoxyphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16577371
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
bis(4-methoxyphenol);zirconium(2+);dichloride
CID 172849740

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal?
The IUPAC name of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal (CID 174932232) is 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal.
What is the SMILES notation for 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal?
The canonical SMILES for 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal is COc1ccc(CC=C(C=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal?
The InChIKey is WFSKBIMJQPODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-17-10-3-13(4-11-17)2-5-15(12-18)14-6-8-16(19)9-7-14/h3-12,19H,2H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal?
2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal has a molecular weight of 268.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)but-2-enal is sourced from PubChem (CID 174932232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).