[4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate

C18H17ClO3 — CID 14010407

IUPAC[4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
InChIKeyVZRFXAGJEKFUKN-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.52
Rot. Bonds3

About [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate

[4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 14010407) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate
PubChem CID14010407
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name[4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
InChIKeyVZRFXAGJEKFUKN-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate (CID 14010407) is [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is VZRFXAGJEKFUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3.
What are the key properties of [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate?
[4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 316.78 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).