(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

C18H18O3 — CID 14977375

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1
InChIInChI=1S/C18H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)7-5-14-4-6-15(19)17(21)10-14/h4-10,19,21H,1-3H3/b7-5+
InChIKeyKQWCHFICGLBIJY-FNORWQNLSA-N
MW282.34 g/mol
LogP3.92
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one (PubChem CID 14977375) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
PubChem CID14977375
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1
InChIInChI=1S/C18H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)7-5-14-4-6-15(19)17(21)10-14/h4-10,19,21H,1-3H3/b7-5+
InChIKeyKQWCHFICGLBIJY-FNORWQNLSA-N
XLogP3.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid
CID 67261965
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 77136676
(E)-1-(2-hydroxy-3,5-dimethylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 7575127
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one (CID 14977375) is (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one is Cc1cc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The InChIKey is KQWCHFICGLBIJY-FNORWQNLSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)7-5-14-4-6-15(19)17(21)10-14/h4-10,19,21H,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 14977375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).