3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one

C22H18Cl2INO2 — CID 132592182

IUPAC3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2INO2/c1-28-18-9-2-14(3-10-18)22(27)13-21(15-4-11-19(23)20(24)12-15)26-17-7-5-16(25)6-8-17/h2-12,21,26H,13H2,1H3
InChIKeyVZRLRHSEMTUAPU-UHFFFAOYSA-N
MW526.20 g/mol
LogP7.03
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one

3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 132592182) has the molecular formula C22H18Cl2INO2 and a molecular weight of 526.20 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
PubChem CID132592182
Molecular FormulaC22H18Cl2INO2
Molecular Weight526.20 g/mol
Exact Mass524.98
IUPAC Name3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2INO2/c1-28-18-9-2-14(3-10-18)22(27)13-21(15-4-11-19(23)20(24)12-15)26-17-7-5-16(25)6-8-17/h2-12,21,26H,13H2,1H3
InChIKeyVZRLRHSEMTUAPU-UHFFFAOYSA-N
XLogP7.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.20
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 98419479
3-(3,4-dichlorophenyl)-3-(4-ethoxyanilino)-1-(4-methylphenyl)propan-1-one
CID 132593520
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one (CID 132592182) is 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is VZRLRHSEMTUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2INO2/c1-28-18-9-2-14(3-10-18)22(27)13-21(15-4-11-19(23)20(24)12-15)26-17-7-5-16(25)6-8-17/h2-12,21,26H,13H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 526.20 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 132592182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).