[4-(4-chlorophenyl)phenyl] propaneperoxoate

C15H13ClO3 — CID 18544343

IUPAC[4-(4-chlorophenyl)phenyl] propaneperoxoate
SMILESCCC(=O)OOc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3/c1-2-15(17)19-18-14-9-5-12(6-10-14)11-3-7-13(16)8-4-11/h3-10H,2H2,1H3
InChIKeyNTQCUHQCJMVFJI-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.25
Rot. Bonds4

About [4-(4-chlorophenyl)phenyl] propaneperoxoate

[4-(4-chlorophenyl)phenyl] propaneperoxoate (PubChem CID 18544343) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl] propaneperoxoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl] propaneperoxoate
PubChem CID18544343
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name[4-(4-chlorophenyl)phenyl] propaneperoxoate
SMILESCCC(=O)OOc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3/c1-2-15(17)19-18-14-9-5-12(6-10-14)11-3-7-13(16)8-4-11/h3-10H,2H2,1H3
InChIKeyNTQCUHQCJMVFJI-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-pyridin-2-ylphenyl) propaneperoxoate
CID 142777114
(4-chlorophenoxy)methyl propanoate
CID 174802053
2-(4-chlorophenoxy)propyl propanoate
CID 174445519
potassium;(4-chlorophenyl) 2-aminoacetate;hydride
CID 174962254
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
N-(4-chlorophenoxy)propanamide
CID 87714410
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(4-chlorophenyl) pentanoate
CID 532709
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
(4-chlorophenyl) 2-methoxyacetate
CID 849221
[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate
CID 174624091

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl] propaneperoxoate?
The IUPAC name of [4-(4-chlorophenyl)phenyl] propaneperoxoate (CID 18544343) is [4-(4-chlorophenyl)phenyl] propaneperoxoate.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl] propaneperoxoate?
The canonical SMILES for [4-(4-chlorophenyl)phenyl] propaneperoxoate is CCC(=O)OOc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl] propaneperoxoate?
The InChIKey is NTQCUHQCJMVFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-2-15(17)19-18-14-9-5-12(6-10-14)11-3-7-13(16)8-4-11/h3-10H,2H2,1H3.
What are the key properties of [4-(4-chlorophenyl)phenyl] propaneperoxoate?
[4-(4-chlorophenyl)phenyl] propaneperoxoate has a molecular weight of 276.72 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl] propaneperoxoate is sourced from PubChem (CID 18544343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).