(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one

C27H24O6 — CID 173379897

IUPAC(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
SMILESC#CCOc1ccc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1OC
InChIInChI=1S/C27H24O6/c1-5-15-32-24-13-9-20(17-26(24)30-3)7-11-22(28)19-23(29)12-8-21-10-14-25(33-16-6-2)27(18-21)31-4/h1-2,7-14,17-19,28H,15-16H2,3-4H3/b11-7+,12-8+,22-19?
InChIKeyVLQWKIHNQSOTCT-FRQAQMOBSA-N
MW444.48 g/mol
LogP4.47
Rot. Bonds11

About (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one

(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 173379897) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID173379897
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
SMILESC#CCOc1ccc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1OC
InChIInChI=1S/C27H24O6/c1-5-15-32-24-13-9-20(17-26(24)30-3)7-11-22(28)19-23(29)12-8-21-10-14-25(33-16-6-2)27(18-21)31-4/h1-2,7-14,17-19,28H,15-16H2,3-4H3/b11-7+,12-8+,22-19?
InChIKeyVLQWKIHNQSOTCT-FRQAQMOBSA-N
XLogP4.47
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one 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

(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
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
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
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)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 122190253
(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
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one (CID 173379897) is (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one is C#CCOc1ccc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1OC.
What is the InChIKey of (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is VLQWKIHNQSOTCT-FRQAQMOBSA-N. The full InChI is InChI=1S/C27H24O6/c1-5-15-32-24-13-9-20(17-26(24)30-3)7-11-22(28)19-23(29)12-8-21-10-14-25(33-16-6-2)27(18-21)31-4/h1-2,7-14,17-19,28H,15-16H2,3-4H3/b11-7+,12-8+,22-19?.
What are the key properties of (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 444.48 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 173379897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).