(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one

C19H15Cl3N2O2 — CID 122233658

IUPAC(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
SMILESCOc1ccc([C@H](C(=O)c2nccn2-c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H15Cl3N2O2/c1-26-15-9-7-13(8-10-15)16(19(20,21)22)17(25)18-23-11-12-24(18)14-5-3-2-4-6-14/h2-12,16H,1H3/t16-/m1/s1
InChIKeyZWFYEAPBGNMUFP-MRXNPFEDSA-N
MW409.70 g/mol
LogP5.22
Rot. Bonds5

About (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one

(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one (PubChem CID 122233658) has the molecular formula C19H15Cl3N2O2 and a molecular weight of 409.70 g/mol. Its IUPAC name is (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
PubChem CID122233658
Molecular FormulaC19H15Cl3N2O2
Molecular Weight409.70 g/mol
Exact Mass408.02
IUPAC Name(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
SMILESCOc1ccc([C@H](C(=O)c2nccn2-c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H15Cl3N2O2/c1-26-15-9-7-13(8-10-15)16(19(20,21)22)17(25)18-23-11-12-24(18)14-5-3-2-4-6-14/h2-12,16H,1H3/t16-/m1/s1
InChIKeyZWFYEAPBGNMUFP-MRXNPFEDSA-N
XLogP5.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(4-methoxyphenyl)-3-oxo-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
CID 138973768
(2S)-2-phenyl-1-(1-phenylimidazol-2-yl)-3-(N-propan-2-ylanilino)propan-1-one
CID 134955085
(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one
CID 134962899
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
(2R)-N-cyclopropyl-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-2-phenylacetamide
CID 40654553
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 46812280
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 3636346
CID 172687865
CID 172687865
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
CID 122382823
(3R)-3-methyl-4-phenyl-1-(1-phenylimidazol-2-yl)butan-1-one
CID 162408817
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18161950

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one?
The IUPAC name of (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one (CID 122233658) is (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one?
The canonical SMILES for (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one is COc1ccc([C@H](C(=O)c2nccn2-c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one?
The InChIKey is ZWFYEAPBGNMUFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15Cl3N2O2/c1-26-15-9-7-13(8-10-15)16(19(20,21)22)17(25)18-23-11-12-24(18)14-5-3-2-4-6-14/h2-12,16H,1H3/t16-/m1/s1.
What are the key properties of (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one?
(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one has a molecular weight of 409.70 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 122233658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).