(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one

C31H26O3 — CID 6475153

IUPAC(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H26O3/c32-29(17-11-25-13-19-30(20-14-25)33-23-27-7-3-1-4-8-27)18-12-26-15-21-31(22-16-26)34-24-28-9-5-2-6-10-28/h1-22H,23-24H2/b17-11+,18-12+
InChIKeyXYPTUWVJXVNDLB-JYFOCSDGSA-N
MW446.55 g/mol
LogP7.14
Rot. Bonds10

About (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 6475153) has the molecular formula C31H26O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
PubChem CID6475153
Molecular FormulaC31H26O3
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC Name(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H26O3/c32-29(17-11-25-13-19-30(20-14-25)33-23-27-7-3-1-4-8-27)18-12-26-15-21-31(22-16-26)34-24-28-9-5-2-6-10-28/h1-22H,23-24H2/b17-11+,18-12+
InChIKeyXYPTUWVJXVNDLB-JYFOCSDGSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 84549562
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
(E)-N-hydroxy-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 14545026
1-[(1E)-3-phenylbuta-1,3-dienyl]-4-phenylmethoxybenzene
CID 144528376
(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19557001
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one (CID 6475153) is (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is XYPTUWVJXVNDLB-JYFOCSDGSA-N. The full InChI is InChI=1S/C31H26O3/c32-29(17-11-25-13-19-30(20-14-25)33-23-27-7-3-1-4-8-27)18-12-26-15-21-31(22-16-26)34-24-28-9-5-2-6-10-28/h1-22H,23-24H2/b17-11+,18-12+.
What are the key properties of (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 446.55 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 6475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).