ethynyl 4-(chloromethyl)-2-phenylbenzoate

C16H11ClO2 — CID 175463857

IUPACethynyl 4-(chloromethyl)-2-phenylbenzoate
SMILESC#COC(=O)c1ccc(CCl)cc1-c1ccccc1
InChIInChI=1S/C16H11ClO2/c1-2-19-16(18)14-9-8-12(11-17)10-15(14)13-6-4-3-5-7-13/h1,3-10H,11H2
InChIKeyYRKAHKGNEYXIEN-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.84
Rot. Bonds3

About ethynyl 4-(chloromethyl)-2-phenylbenzoate

ethynyl 4-(chloromethyl)-2-phenylbenzoate (PubChem CID 175463857) has the molecular formula C16H11ClO2 and a molecular weight of 270.72 g/mol. Its IUPAC name is ethynyl 4-(chloromethyl)-2-phenylbenzoate.

Molecular Properties

Compound Nameethynyl 4-(chloromethyl)-2-phenylbenzoate
PubChem CID175463857
Molecular FormulaC16H11ClO2
Molecular Weight270.72 g/mol
Exact Mass270.04
IUPAC Nameethynyl 4-(chloromethyl)-2-phenylbenzoate
SMILESC#COC(=O)c1ccc(CCl)cc1-c1ccccc1
InChIInChI=1S/C16H11ClO2/c1-2-19-16(18)14-9-8-12(11-17)10-15(14)13-6-4-3-5-7-13/h1,3-10H,11H2
InChIKeyYRKAHKGNEYXIEN-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzamide;phenyl 4-ethyl-2-phenylbenzoate
CID 175059284
5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 90016896
bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
CID 70542824
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
2-bromo-4-(chloromethyl)-1-phenylbenzene
CID 174628158
5-(chloromethyl)-2-phenylaniline
CID 89208885
carboxy 4-methyl-2-phenylbenzoate
CID 87382013
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
methyl 4-amino-2-phenylbenzoate
CID 15406988
1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
CID 118041833

Frequently Asked Questions

What is the IUPAC name of ethynyl 4-(chloromethyl)-2-phenylbenzoate?
The IUPAC name of ethynyl 4-(chloromethyl)-2-phenylbenzoate (CID 175463857) is ethynyl 4-(chloromethyl)-2-phenylbenzoate.
What is the SMILES notation for ethynyl 4-(chloromethyl)-2-phenylbenzoate?
The canonical SMILES for ethynyl 4-(chloromethyl)-2-phenylbenzoate is C#COC(=O)c1ccc(CCl)cc1-c1ccccc1.
What is the InChIKey of ethynyl 4-(chloromethyl)-2-phenylbenzoate?
The InChIKey is YRKAHKGNEYXIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2/c1-2-19-16(18)14-9-8-12(11-17)10-15(14)13-6-4-3-5-7-13/h1,3-10H,11H2.
What are the key properties of ethynyl 4-(chloromethyl)-2-phenylbenzoate?
ethynyl 4-(chloromethyl)-2-phenylbenzoate has a molecular weight of 270.72 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 4-(chloromethyl)-2-phenylbenzoate is sourced from PubChem (CID 175463857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).