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

C18H16ClIO4 — CID 11762266

IUPAC(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Cl)c(C)c(I)c2O)cc1OC
InChIInChI=1S/C18H16ClIO4/c1-10-13(19)9-12(18(22)17(10)20)14(21)6-4-11-5-7-15(23-2)16(8-11)24-3/h4-9,22H,1-3H3/b6-4+
InChIKeyOUJAVCRNVMIJOW-GQCTYLIASA-N
MW458.68 g/mol
LogP4.87
Rot. Bonds5

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

(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 11762266) has the molecular formula C18H16ClIO4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID11762266
Molecular FormulaC18H16ClIO4
Molecular Weight458.68 g/mol
Exact Mass457.98
IUPAC Name(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Cl)c(C)c(I)c2O)cc1OC
InChIInChI=1S/C18H16ClIO4/c1-10-13(19)9-12(18(22)17(10)20)14(21)6-4-11-5-7-15(23-2)16(8-11)24-3/h4-9,22H,1-3H3/b6-4+
InChIKeyOUJAVCRNVMIJOW-GQCTYLIASA-N
XLogP4.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.87
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)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
CID 11101941
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 52949986
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 11762266) is (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(Cl)c(C)c(I)c2O)cc1OC.
What is the InChIKey of (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OUJAVCRNVMIJOW-GQCTYLIASA-N. The full InChI is InChI=1S/C18H16ClIO4/c1-10-13(19)9-12(18(22)17(10)20)14(21)6-4-11-5-7-15(23-2)16(8-11)24-3/h4-9,22H,1-3H3/b6-4+.
What are the key properties of (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 458.68 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11762266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).