(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one

C22H19ClINO2 — CID 2222887

IUPAC(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClINO2/c1-27-20-12-4-16(5-13-20)22(26)14-21(15-2-6-17(23)7-3-15)25-19-10-8-18(24)9-11-19/h2-13,21,25H,14H2,1H3/t21-/m0/s1
InChIKeyONKPNGHISWXDKY-NRFANRHFSA-N
MW491.76 g/mol
LogP6.38
Rot. Bonds7

About (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one

(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 2222887) has the molecular formula C22H19ClINO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
PubChem CID2222887
Molecular FormulaC22H19ClINO2
Molecular Weight491.76 g/mol
Exact Mass491.01
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClINO2/c1-27-20-12-4-16(5-13-20)22(26)14-21(15-2-6-17(23)7-3-15)25-19-10-8-18(24)9-11-19/h2-13,21,25H,14H2,1H3/t21-/m0/s1
InChIKeyONKPNGHISWXDKY-NRFANRHFSA-N
XLogP6.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 56.38
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)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
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
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 132592182
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 98419479
(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-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one (CID 2222887) is (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is ONKPNGHISWXDKY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClINO2/c1-27-20-12-4-16(5-13-20)22(26)14-21(15-2-6-17(23)7-3-15)25-19-10-8-18(24)9-11-19/h2-13,21,25H,14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 491.76 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 2222887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).