(2-chloro-4-prop-2-enoylphenyl) benzoate

C16H11ClO3 — CID 58732628

IUPAC(2-chloro-4-prop-2-enoylphenyl) benzoate
SMILESC=CC(=O)c1ccc(OC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H11ClO3/c1-2-14(18)12-8-9-15(13(17)10-12)20-16(19)11-6-4-3-5-7-11/h2-10H,1H2
InChIKeyQTZBVZNVPVPVEC-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.93
Rot. Bonds4

About (2-chloro-4-prop-2-enoylphenyl) benzoate

(2-chloro-4-prop-2-enoylphenyl) benzoate (PubChem CID 58732628) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is (2-chloro-4-prop-2-enoylphenyl) benzoate.

Molecular Properties

Compound Name(2-chloro-4-prop-2-enoylphenyl) benzoate
PubChem CID58732628
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name(2-chloro-4-prop-2-enoylphenyl) benzoate
SMILESC=CC(=O)c1ccc(OC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H11ClO3/c1-2-14(18)12-8-9-15(13(17)10-12)20-16(19)11-6-4-3-5-7-11/h2-10H,1H2
InChIKeyQTZBVZNVPVPVEC-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate
CID 139769545
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
chloro benzoate;prop-2-enoic acid
CID 174644875
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
CID 58722618
(2-chlorophenyl) 4-bromobenzoate
CID 530842
(2-chloro-4-formylphenyl) naphthalene-2-carboxylate
CID 804637
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
CID 19830736

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-prop-2-enoylphenyl) benzoate?
The IUPAC name of (2-chloro-4-prop-2-enoylphenyl) benzoate (CID 58732628) is (2-chloro-4-prop-2-enoylphenyl) benzoate.
What is the SMILES notation for (2-chloro-4-prop-2-enoylphenyl) benzoate?
The canonical SMILES for (2-chloro-4-prop-2-enoylphenyl) benzoate is C=CC(=O)c1ccc(OC(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-prop-2-enoylphenyl) benzoate?
The InChIKey is QTZBVZNVPVPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-2-14(18)12-8-9-15(13(17)10-12)20-16(19)11-6-4-3-5-7-11/h2-10H,1H2.
What are the key properties of (2-chloro-4-prop-2-enoylphenyl) benzoate?
(2-chloro-4-prop-2-enoylphenyl) benzoate has a molecular weight of 286.71 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-prop-2-enoylphenyl) benzoate is sourced from PubChem (CID 58732628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).