(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one

C18H18O5 — CID 71681706

IUPAC(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
SMILESCOc1cc(CCC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C18H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-14(19)6-2-12-4-8-15(20)17(22)10-12/h2,4-6,8-11,20-22H,3,7H2,1H3/b6-2+
InChIKeyHNJNJAMBNUZQDM-QHHAFSJGSA-N
MW314.34 g/mol
LogP3.03
Rot. Bonds6

About (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one

(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one (PubChem CID 71681706) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
PubChem CID71681706
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
SMILESCOc1cc(CCC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C18H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-14(19)6-2-12-4-8-15(20)17(22)10-12/h2,4-6,8-11,20-22H,3,7H2,1H3/b6-2+
InChIKeyHNJNJAMBNUZQDM-QHHAFSJGSA-N
XLogP3.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-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

(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
CID 91231886
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
CID 174827534
CID 174827534

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one (CID 71681706) is (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one is COc1cc(CCC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O.
What is the InChIKey of (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one?
The InChIKey is HNJNJAMBNUZQDM-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-14(19)6-2-12-4-8-15(20)17(22)10-12/h2,4-6,8-11,20-22H,3,7H2,1H3/b6-2+.
What are the key properties of (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one?
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one has a molecular weight of 314.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one is sourced from PubChem (CID 71681706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).