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

C21H20O4 — CID 136703950

IUPAC(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cccc(/C=C/C(=O)C=C(O)/C=C/c2cccc(OC)c2)c1
InChIInChI=1S/C21H20O4/c1-24-20-7-3-5-16(13-20)9-11-18(22)15-19(23)12-10-17-6-4-8-21(14-17)25-2/h3-15,22H,1-2H3/b11-9+,12-10+,18-15?
InChIKeyPESKYAXDUKYINS-ULEJXKHVSA-N
MW336.39 g/mol
LogP4.44
Rot. Bonds7

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

(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 136703950) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID136703950
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cccc(/C=C/C(=O)C=C(O)/C=C/c2cccc(OC)c2)c1
InChIInChI=1S/C21H20O4/c1-24-20-7-3-5-16(13-20)9-11-18(22)15-19(23)12-10-17-6-4-8-21(14-17)25-2/h3-15,22H,1-2H3/b11-9+,12-10+,18-15?
InChIKeyPESKYAXDUKYINS-ULEJXKHVSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.44
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

(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 136703950) is (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1cccc(/C=C/C(=O)C=C(O)/C=C/c2cccc(OC)c2)c1.
What is the InChIKey of (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is PESKYAXDUKYINS-ULEJXKHVSA-N. The full InChI is InChI=1S/C21H20O4/c1-24-20-7-3-5-16(13-20)9-11-18(22)15-19(23)12-10-17-6-4-8-21(14-17)25-2/h3-15,22H,1-2H3/b11-9+,12-10+,18-15?.
What are the key properties of (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 336.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 136703950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).