(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one

C25H28O8 — CID 137360965

IUPAC(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C25H28O8/c1-28-20-11-16(12-21(29-2)24(20)32-5)7-9-18(26)15-19(27)10-8-17-13-22(30-3)25(33-6)23(14-17)31-4/h7-15,26H,1-6H3/b9-7+,10-8+,18-15+
InChIKeyXVRXQXACEINYQL-HKJVXCQWSA-N
MW456.49 g/mol
LogP4.48
Rot. Bonds11

About (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 137360965) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID137360965
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C25H28O8/c1-28-20-11-16(12-21(29-2)24(20)32-5)7-9-18(26)15-19(27)10-8-17-13-22(30-3)25(33-6)23(14-17)31-4/h7-15,26H,1-6H3/b9-7+,10-8+,18-15+
InChIKeyXVRXQXACEINYQL-HKJVXCQWSA-N
XLogP4.48
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 71682375
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(4Z)-5-hydroxy-7-(4-hydroxy-3-(125I)iodo-5-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 165367501
methyl 2-[4-[(1E,3Z,6E)-3-hydroxy-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]acetate
CID 10414053

Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one (CID 137360965) is (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)/C=C(O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is XVRXQXACEINYQL-HKJVXCQWSA-N. The full InChI is InChI=1S/C25H28O8/c1-28-20-11-16(12-21(29-2)24(20)32-5)7-9-18(26)15-19(27)10-8-17-13-22(30-3)25(33-6)23(14-17)31-4/h7-15,26H,1-6H3/b9-7+,10-8+,18-15+.
What are the key properties of (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 456.49 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 137360965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).