3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid

C18H17ClFNO3 — CID 166295366

IUPAC3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)C2)c1
InChIInChI=1S/C18H17ClFNO3/c19-17-9-14(20)5-4-13(17)10-21-7-6-16(11-21)24-15-3-1-2-12(8-15)18(22)23/h1-5,8-9,16H,6-7,10-11H2,(H,22,23)
InChIKeyDDBCPRYQDFVERG-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.83
Rot. Bonds5

About 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid

3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 166295366) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
PubChem CID166295366
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)C2)c1
InChIInChI=1S/C18H17ClFNO3/c19-17-9-14(20)5-4-13(17)10-21-7-6-16(11-21)24-15-3-1-2-12(8-15)18(22)23/h1-5,8-9,16H,6-7,10-11H2,(H,22,23)
InChIKeyDDBCPRYQDFVERG-UHFFFAOYSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-fluorophenyl)-1-(3-cyclopropyloxyphenyl)ethanone
CID 114521127
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 33103568
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
CID 144899244
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
CID 123285637
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
2-(2-chloro-4-fluorophenyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 114518830
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
CID 15985298
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
CID 114682230
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid (CID 166295366) is 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid is O=C(O)c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)C2)c1.
What is the InChIKey of 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is DDBCPRYQDFVERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-17-9-14(20)5-4-13(17)10-21-7-6-16(11-21)24-15-3-1-2-12(8-15)18(22)23/h1-5,8-9,16H,6-7,10-11H2,(H,22,23).
What are the key properties of 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 349.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 166295366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).