2,2,3-tris(4-chlorophenyl)propanoyl chloride

C21H14Cl4O — CID 54259646

IUPAC2,2,3-tris(4-chlorophenyl)propanoyl chloride
SMILESO=C(Cl)C(Cc1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl4O/c22-17-7-1-14(2-8-17)13-21(20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2
InChIKeyRCOWOBULSQNTCY-UHFFFAOYSA-N
MW424.15 g/mol
LogP6.94
Rot. Bonds5

About 2,2,3-tris(4-chlorophenyl)propanoyl chloride

2,2,3-tris(4-chlorophenyl)propanoyl chloride (PubChem CID 54259646) has the molecular formula C21H14Cl4O and a molecular weight of 424.15 g/mol. Its IUPAC name is 2,2,3-tris(4-chlorophenyl)propanoyl chloride.

Molecular Properties

Compound Name2,2,3-tris(4-chlorophenyl)propanoyl chloride
PubChem CID54259646
Molecular FormulaC21H14Cl4O
Molecular Weight424.15 g/mol
Exact Mass421.98
IUPAC Name2,2,3-tris(4-chlorophenyl)propanoyl chloride
SMILESO=C(Cl)C(Cc1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl4O/c22-17-7-1-14(2-8-17)13-21(20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2
InChIKeyRCOWOBULSQNTCY-UHFFFAOYSA-N
XLogP6.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.15
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
CID 122378563
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2,2-diphenylpropanamide
CID 100781828
2-chloro-4-(4-chlorophenyl)-3,3-dimethylbutanamide
CID 140676450
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239719
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
(2R)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-methylpropanal
CID 42177102
2-(4-chlorophenyl)acetate
CID 5460378
1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diamine
CID 122239721

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(4-chlorophenyl)propanoyl chloride?
The IUPAC name of 2,2,3-tris(4-chlorophenyl)propanoyl chloride (CID 54259646) is 2,2,3-tris(4-chlorophenyl)propanoyl chloride.
What is the SMILES notation for 2,2,3-tris(4-chlorophenyl)propanoyl chloride?
The canonical SMILES for 2,2,3-tris(4-chlorophenyl)propanoyl chloride is O=C(Cl)C(Cc1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2,2,3-tris(4-chlorophenyl)propanoyl chloride?
The InChIKey is RCOWOBULSQNTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl4O/c22-17-7-1-14(2-8-17)13-21(20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2.
What are the key properties of 2,2,3-tris(4-chlorophenyl)propanoyl chloride?
2,2,3-tris(4-chlorophenyl)propanoyl chloride has a molecular weight of 424.15 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(4-chlorophenyl)propanoyl chloride is sourced from PubChem (CID 54259646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).