(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

C38H36O8 — CID 157010059

IUPAC(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1.O=C(/C=C/c1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1
InChIInChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-
InChIKeyMVZDRCCZQFBTNS-VUNFZNKKSA-N
MW620.70 g/mol
LogP7.03
Rot. Bonds13

About (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one (PubChem CID 157010059) has the molecular formula C38H36O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
PubChem CID157010059
Molecular FormulaC38H36O8
Molecular Weight620.70 g/mol
Exact Mass620.24
IUPAC Name(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1.O=C(/C=C/c1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1
InChIInChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-
InChIKeyMVZDRCCZQFBTNS-VUNFZNKKSA-N
XLogP7.03
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one with MolForge

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Related Compounds

5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one
CID 75115780
(4Z,6E)-5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one
CID 126592759
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
CID 91231886
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
CID 102176225
7-(4-hydroxyphenyl)-1-(2-nitro-5-phenylmethoxyphenyl)hept-1-ene-3,5-dione
CID 67107617
6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
CID 85223893
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468

Frequently Asked Questions

What is the IUPAC name of (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
The IUPAC name of (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one (CID 157010059) is (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one.
What is the SMILES notation for (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
The canonical SMILES for (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one is O=C(/C=C(O)/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1.O=C(/C=C/c1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1.
What is the InChIKey of (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
The InChIKey is MVZDRCCZQFBTNS-VUNFZNKKSA-N. The full InChI is InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-.
What are the key properties of (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one?
(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one has a molecular weight of 620.70 g/mol, XLogP of 7.03, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one is sourced from PubChem (CID 157010059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).