(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one

C18H17IO4 — CID 11101941

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1OC
InChIInChI=1S/C18H17IO4/c1-11-8-13(18(21)14(19)9-11)15(20)6-4-12-5-7-16(22-2)17(10-12)23-3/h4-10,21H,1-3H3/b6-4+
InChIKeyYHFRPRHRHMKJRB-GQCTYLIASA-N
MW424.23 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one (PubChem CID 11101941) has the molecular formula C18H17IO4 and a molecular weight of 424.23 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
PubChem CID11101941
Molecular FormulaC18H17IO4
Molecular Weight424.23 g/mol
Exact Mass424.02
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1OC
InChIInChI=1S/C18H17IO4/c1-11-8-13(18(21)14(19)9-11)15(20)6-4-12-5-7-16(22-2)17(10-12)23-3/h4-10,21H,1-3H3/b6-4+
InChIKeyYHFRPRHRHMKJRB-GQCTYLIASA-N
XLogP4.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 11762266
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one (CID 11101941) is (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one?
The InChIKey is YHFRPRHRHMKJRB-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17IO4/c1-11-8-13(18(21)14(19)9-11)15(20)6-4-12-5-7-16(22-2)17(10-12)23-3/h4-10,21H,1-3H3/b6-4+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one has a molecular weight of 424.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 11101941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).