(E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C18H18O4 — CID 14977369

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H18O4/c1-12(2)22-15-7-5-14(6-8-15)16(19)9-3-13-4-10-17(20)18(21)11-13/h3-12,20-21H,1-2H3/b9-3+
InChIKeyHDOMQIFKMBGCMT-YCRREMRBSA-N
MW298.34 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 14977369) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID14977369
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H18O4/c1-12(2)22-15-7-5-14(6-8-15)16(19)9-3-13-4-10-17(20)18(21)11-13/h3-12,20-21H,1-2H3/b9-3+
InChIKeyHDOMQIFKMBGCMT-YCRREMRBSA-N
XLogP3.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

Vanillin
CID 1183
Curcumin
CID 969516
Tetrahydrocurcumin
CID 124072
Ethylvanillin
CID 8467
Acetovanillone
CID 2214
Eugenyl benzoate
CID 62362
Demethoxycurcumin
CID 5469424
Isovanillin
CID 12127
Gingerenone A
CID 5281775
Licochalcone B
CID 5318999
Shogaol
CID 5281794
Pomiferin
CID 4871

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 14977369) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is HDOMQIFKMBGCMT-YCRREMRBSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(2)22-15-7-5-14(6-8-15)16(19)9-3-13-4-10-17(20)18(21)11-13/h3-12,20-21H,1-2H3/b9-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14977369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).