(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one

C19H20O4 — CID 102176225

IUPAC(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
SMILESO=C(/C=C/c1ccc(O)cc1)CC(O)CCc1ccc(O)cc1
InChIInChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+
InChIKeyCWFOAVBXINFPCW-VZUCSPMQSA-N
MW312.37 g/mol
LogP3.06
Rot. Bonds7

About (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one

(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one (PubChem CID 102176225) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
PubChem CID102176225
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
SMILESO=C(/C=C/c1ccc(O)cc1)CC(O)CCc1ccc(O)cc1
InChIInChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+
InChIKeyCWFOAVBXINFPCW-VZUCSPMQSA-N
XLogP3.06
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
CID 90736594
3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione
CID 91307775
6-hydroxy-8-phenyloct-2-en-4-one
CID 71376619
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
4-[(3S,5R)-3-hydroxy-7-(4-hydroxyphenyl)-5-methoxyhept-6-enyl]phenol
CID 162862536
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(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
5-hydroxy-7-phenylhept-1-en-3-one
CID 71376612
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one?
The IUPAC name of (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one (CID 102176225) is (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one?
The canonical SMILES for (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one is O=C(/C=C/c1ccc(O)cc1)CC(O)CCc1ccc(O)cc1.
What is the InChIKey of (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one?
The InChIKey is CWFOAVBXINFPCW-VZUCSPMQSA-N. The full InChI is InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+.
What are the key properties of (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one?
(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one has a molecular weight of 312.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one is sourced from PubChem (CID 102176225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).