(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one

C27H24O4 — CID 127027135

IUPAC(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H24O4/c1-30-26-15-9-21(10-16-26)7-13-24(28)19-25(29)14-8-22-11-17-27(18-12-22)31-20-23-5-3-2-4-6-23/h2-19,28H,20H2,1H3/b13-7+,14-8+,24-19-
InChIKeyKMJWBLMXJLLJQG-NNLKEFMESA-N
MW412.49 g/mol
LogP6.01
Rot. Bonds9

About (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 127027135) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID127027135
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H24O4/c1-30-26-15-9-21(10-16-26)7-13-24(28)19-25(29)14-8-22-11-17-27(18-12-22)31-20-23-5-3-2-4-6-23/h2-19,28H,20H2,1H3/b13-7+,14-8+,24-19-
InChIKeyKMJWBLMXJLLJQG-NNLKEFMESA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
1-[(1E)-3-phenylbuta-1,3-dienyl]-4-phenylmethoxybenzene
CID 144528376
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19557001
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one (CID 127027135) is (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one is COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is KMJWBLMXJLLJQG-NNLKEFMESA-N. The full InChI is InChI=1S/C27H24O4/c1-30-26-15-9-21(10-16-26)7-13-24(28)19-25(29)14-8-22-11-17-27(18-12-22)31-20-23-5-3-2-4-6-23/h2-19,28H,20H2,1H3/b13-7+,14-8+,24-19-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 412.49 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127027135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).