(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

C22H26O4 — CID 89411428

IUPAC(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(/C=C/C(=O)c2cc(C)c(C)cc2O)ccc1OC
InChIInChI=1S/C22H26O4/c1-5-6-11-26-22-14-17(8-10-21(22)25-4)7-9-19(23)18-12-15(2)16(3)13-20(18)24/h7-10,12-14,24H,5-6,11H2,1-4H3/b9-7+
InChIKeyBENAIUWPPDSTMT-VQHVLOKHSA-N
MW354.45 g/mol
LogP5.09
Rot. Bonds8

About (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 89411428) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
PubChem CID89411428
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(/C=C/C(=O)c2cc(C)c(C)cc2O)ccc1OC
InChIInChI=1S/C22H26O4/c1-5-6-11-26-22-14-17(8-10-21(22)25-4)7-9-19(23)18-12-15(2)16(3)13-20(18)24/h7-10,12-14,24H,5-6,11H2,1-4H3/b9-7+
InChIKeyBENAIUWPPDSTMT-VQHVLOKHSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948045
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 89104241
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one (CID 89411428) is (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one is CCCCOc1cc(/C=C/C(=O)c2cc(C)c(C)cc2O)ccc1OC.
What is the InChIKey of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is BENAIUWPPDSTMT-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-6-11-26-22-14-17(8-10-21(22)25-4)7-9-19(23)18-12-15(2)16(3)13-20(18)24/h7-10,12-14,24H,5-6,11H2,1-4H3/b9-7+.
What are the key properties of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 89411428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).