3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid

C25H18ClNO3 — CID 11235389

IUPAC3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
InChIKeyKDRGQJRCUVUELE-UHFFFAOYSA-N
MW415.88 g/mol
LogP6.35
Rot. Bonds6

About 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid

3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid (PubChem CID 11235389) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid
PubChem CID11235389
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Name3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
InChIKeyKDRGQJRCUVUELE-UHFFFAOYSA-N
XLogP6.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid (CID 11235389) is 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid?
The InChIKey is KDRGQJRCUVUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29).
What are the key properties of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid?
3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid has a molecular weight of 415.88 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-2-phenylmethoxyphenyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 11235389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).