(2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride

C21H15ClI2O4 — CID 87794308

IUPAC(2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride
SMILESCOc1ccc(O)c(C(=O)c2ccc(I)cc2)c1.O=C(Cl)c1ccc(I)cc1
InChIInChI=1S/C14H11IO3.C7H4ClIO/c1-18-11-6-7-13(16)12(8-11)14(17)9-2-4-10(15)5-3-9;8-7(10)5-1-3-6(9)4-2-5/h2-8,16H,1H3;1-4H
InChIKeyAEYUUJXVLWYLFC-UHFFFAOYSA-N
MW620.61 g/mol
LogP5.91
Rot. Bonds4

About (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride

(2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride (PubChem CID 87794308) has the molecular formula C21H15ClI2O4 and a molecular weight of 620.61 g/mol. Its IUPAC name is (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride.

Molecular Properties

Compound Name(2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride
PubChem CID87794308
Molecular FormulaC21H15ClI2O4
Molecular Weight620.61 g/mol
Exact Mass619.87
IUPAC Name(2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride
SMILESCOc1ccc(O)c(C(=O)c2ccc(I)cc2)c1.O=C(Cl)c1ccc(I)cc1
InChIInChI=1S/C14H11IO3.C7H4ClIO/c1-18-11-6-7-13(16)12(8-11)14(17)9-2-4-10(15)5-3-9;8-7(10)5-1-3-6(9)4-2-5/h2-8,16H,1H3;1-4H
InChIKeyAEYUUJXVLWYLFC-UHFFFAOYSA-N
XLogP5.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-5-methoxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 139707986
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
(3,5-dimethoxyphenyl)-(4-iodophenyl)methanone
CID 24723154
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
(5-chloro-2-hydroxy-4-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 518799
2-(4-methoxybenzoyl)benzoyl chloride
CID 13352630
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
(5-iodo-2-methoxyphenyl)-(4-iodophenyl)methanone
CID 43339710
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
1-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 58728327
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride?
The IUPAC name of (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride (CID 87794308) is (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride.
What is the SMILES notation for (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride?
The canonical SMILES for (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride is COc1ccc(O)c(C(=O)c2ccc(I)cc2)c1.O=C(Cl)c1ccc(I)cc1.
What is the InChIKey of (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride?
The InChIKey is AEYUUJXVLWYLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO3.C7H4ClIO/c1-18-11-6-7-13(16)12(8-11)14(17)9-2-4-10(15)5-3-9;8-7(10)5-1-3-6(9)4-2-5/h2-8,16H,1H3;1-4H.
What are the key properties of (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride?
(2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride has a molecular weight of 620.61 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methoxyphenyl)-(4-iodophenyl)methanone;4-iodobenzoyl chloride is sourced from PubChem (CID 87794308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).