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

C19H20O4 — CID 85223893

IUPAC6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
SMILESO=C(C=CC(O)Cc1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H20O4/c20-16-6-1-14(2-7-16)3-8-18(22)11-12-19(23)13-15-4-9-17(21)10-5-15/h1-2,4-7,9-12,19-21,23H,3,8,13H2
InChIKeyMTQJJHUHPBYQBX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.76
Rot. Bonds7

About 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one

6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one (PubChem CID 85223893) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
PubChem CID85223893
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
SMILESO=C(C=CC(O)Cc1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H20O4/c20-16-6-1-14(2-7-16)3-8-18(22)11-12-19(23)13-15-4-9-17(21)10-5-15/h1-2,4-7,9-12,19-21,23H,3,8,13H2
InChIKeyMTQJJHUHPBYQBX-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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

3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
(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
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
CID 102176225

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one?
The IUPAC name of 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one (CID 85223893) is 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one.
What is the SMILES notation for 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one?
The canonical SMILES for 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one is O=C(C=CC(O)Cc1ccc(O)cc1)CCc1ccc(O)cc1.
What is the InChIKey of 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one?
The InChIKey is MTQJJHUHPBYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c20-16-6-1-14(2-7-16)3-8-18(22)11-12-19(23)13-15-4-9-17(21)10-5-15/h1-2,4-7,9-12,19-21,23H,3,8,13H2.
What are the key properties of 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one?
6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one has a molecular weight of 312.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 85223893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).