3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one

C18H18O4 — CID 72742151

IUPAC3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C18H18O4/c1-11(2)13-5-8-16(20)14(10-13)15(19)6-3-12-4-7-17(21)18(22)9-12/h3-11,20-22H,1-2H3
InChIKeyKLTAQAWMGBHNIH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.82
Rot. Bonds4

About 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one

3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 72742151) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID72742151
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C18H18O4/c1-11(2)13-5-8-16(20)14(10-13)15(19)6-3-12-4-7-17(21)18(22)9-12/h3-11,20-22H,1-2H3
InChIKeyKLTAQAWMGBHNIH-UHFFFAOYSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid
CID 67261965
1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 77136676
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one (CID 72742151) is 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is KLTAQAWMGBHNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-11(2)13-5-8-16(20)14(10-13)15(19)6-3-12-4-7-17(21)18(22)9-12/h3-11,20-22H,1-2H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one?
3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 72742151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).