5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid

C20H16ClNO3 — CID 11646506

IUPAC5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C20H16ClNO3/c21-18-6-7-19(25-13-14-4-2-1-3-5-14)16(10-18)8-15-9-17(20(23)24)12-22-11-15/h1-7,9-12H,8,13H2,(H,23,24)
InChIKeyWKNRAANUUPNASJ-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.60
Rot. Bonds6

About 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid

5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid (PubChem CID 11646506) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
PubChem CID11646506
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C20H16ClNO3/c21-18-6-7-19(25-13-14-4-2-1-3-5-14)16(10-18)8-15-9-17(20(23)24)12-22-11-15/h1-7,9-12H,8,13H2,(H,23,24)
InChIKeyWKNRAANUUPNASJ-UHFFFAOYSA-N
XLogP4.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
CID 23686962
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
ethyl 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 59786538
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932
tert-butyl N-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]carbamate
CID 24753872
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 59786385

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid (CID 11646506) is 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is WKNRAANUUPNASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-18-6-7-19(25-13-14-4-2-1-3-5-14)16(10-18)8-15-9-17(20(23)24)12-22-11-15/h1-7,9-12H,8,13H2,(H,23,24).
What are the key properties of 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid?
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 353.81 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11646506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).