3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid

C15H10Cl2O4 — CID 21141210

IUPAC3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cc2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H10Cl2O4/c16-12-4-8(2-10(6-12)14(18)19)1-9-3-11(15(20)21)7-13(17)5-9/h2-7H,1H2,(H,18,19)(H,20,21)
InChIKeyAFVJUIUNTRLOCW-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.98
Rot. Bonds4

About 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid

3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid (PubChem CID 21141210) has the molecular formula C15H10Cl2O4 and a molecular weight of 325.15 g/mol. Its IUPAC name is 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
PubChem CID21141210
Molecular FormulaC15H10Cl2O4
Molecular Weight325.15 g/mol
Exact Mass324.00
IUPAC Name3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cc2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H10Cl2O4/c16-12-4-8(2-10(6-12)14(18)19)1-9-3-11(15(20)21)7-13(17)5-9/h2-7H,1H2,(H,18,19)(H,20,21)
InChIKeyAFVJUIUNTRLOCW-UHFFFAOYSA-N
XLogP3.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid?
The IUPAC name of 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid (CID 21141210) is 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid?
The canonical SMILES for 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)cc(Cc2cc(Cl)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid?
The InChIKey is AFVJUIUNTRLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O4/c16-12-4-8(2-10(6-12)14(18)19)1-9-3-11(15(20)21)7-13(17)5-9/h2-7H,1H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid?
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid has a molecular weight of 325.15 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid is sourced from PubChem (CID 21141210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).