2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid

C17H13ClO4 — CID 70566597

IUPAC2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid
SMILESC=CCc1ccc(C(=O)Oc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H13ClO4/c1-2-3-11-4-6-12(7-5-11)17(21)22-13-8-9-14(16(19)20)15(18)10-13/h2,4-10H,1,3H2,(H,19,20)
InChIKeyIRNYQBIBFDRTMA-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.99
Rot. Bonds5

About 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid

2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid (PubChem CID 70566597) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid
PubChem CID70566597
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid
SMILESC=CCc1ccc(C(=O)Oc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H13ClO4/c1-2-3-11-4-6-12(7-5-11)17(21)22-13-8-9-14(16(19)20)15(18)10-13/h2,4-10H,1,3H2,(H,19,20)
InChIKeyIRNYQBIBFDRTMA-UHFFFAOYSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid?
The IUPAC name of 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid (CID 70566597) is 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid?
The canonical SMILES for 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid is C=CCc1ccc(C(=O)Oc2ccc(C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid?
The InChIKey is IRNYQBIBFDRTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-2-3-11-4-6-12(7-5-11)17(21)22-13-8-9-14(16(19)20)15(18)10-13/h2,4-10H,1,3H2,(H,19,20).
What are the key properties of 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid?
2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid has a molecular weight of 316.74 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid is sourced from PubChem (CID 70566597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).