2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid

C16H13ClO3 — CID 115955855

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC1Cc2ccccc21
InChIInChI=1S/C16H13ClO3/c17-14-7-3-6-13(16(18)19)15(14)20-9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2,(H,18,19)
InChIKeyZBPXZNMNKCBKTL-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.76
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid (PubChem CID 115955855) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
PubChem CID115955855
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC1Cc2ccccc21
InChIInChI=1S/C16H13ClO3/c17-14-7-3-6-13(16(18)19)15(14)20-9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2,(H,18,19)
InChIKeyZBPXZNMNKCBKTL-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid (CID 115955855) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid is O=C(O)c1cccc(Cl)c1OCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid?
The InChIKey is ZBPXZNMNKCBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-14-7-3-6-13(16(18)19)15(14)20-9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2,(H,18,19).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid has a molecular weight of 288.73 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid is sourced from PubChem (CID 115955855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).