[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate

C22H13ClO3 — CID 102363049

IUPAC[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1C(=O)C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClO3/c23-18-13-11-17(12-14-18)22(25)26-21-9-5-4-8-19(21)20(24)15-10-16-6-2-1-3-7-16/h1-9,11-14H
InChIKeyAGPYWSLJFCQCIY-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.79
Rot. Bonds3

About [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate

[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate (PubChem CID 102363049) has the molecular formula C22H13ClO3 and a molecular weight of 360.80 g/mol. Its IUPAC name is [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
PubChem CID102363049
Molecular FormulaC22H13ClO3
Molecular Weight360.80 g/mol
Exact Mass360.06
IUPAC Name[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1C(=O)C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H13ClO3/c23-18-13-11-17(12-14-18)22(25)26-21-9-5-4-8-19(21)20(24)15-10-16-6-2-1-3-7-16/h1-9,11-14H
InChIKeyAGPYWSLJFCQCIY-UHFFFAOYSA-N
XLogP4.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
2-phenoxyethyl 2-(4-chlorobenzoyl)oxybenzoate
CID 17138527
benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate
CID 154710654
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
CID 154711217
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
(2-carbamoylphenyl) 4-phenylbenzoate
CID 139568532
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
CID 7313966
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
CID 4062894
1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 166445967
(2-chlorophenyl) 4-bromobenzoate
CID 530842
[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
CID 134106610

Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate?
The IUPAC name of [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate (CID 102363049) is [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate is O=C(Oc1ccccc1C(=O)C#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate?
The InChIKey is AGPYWSLJFCQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClO3/c23-18-13-11-17(12-14-18)22(25)26-21-9-5-4-8-19(21)20(24)15-10-16-6-2-1-3-7-16/h1-9,11-14H.
What are the key properties of [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate?
[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate has a molecular weight of 360.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate is sourced from PubChem (CID 102363049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).