2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid

C19H18Cl2FNO3 — CID 155956088

IUPAC2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(F)cc1Cl)N1CCC(O)(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18Cl2FNO3/c20-13-3-1-12(2-4-13)10-19(26)7-8-23(11-19)17(18(24)25)15-6-5-14(22)9-16(15)21/h1-6,9,17,26H,7-8,10-11H2,(H,24,25)
InChIKeyMRKIIJVRJXAAKI-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.94
Rot. Bonds5

About 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid

2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid (PubChem CID 155956088) has the molecular formula C19H18Cl2FNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid
PubChem CID155956088
Molecular FormulaC19H18Cl2FNO3
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Name2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(F)cc1Cl)N1CCC(O)(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18Cl2FNO3/c20-13-3-1-12(2-4-13)10-19(26)7-8-23(11-19)17(18(24)25)15-6-5-14(22)9-16(15)21/h1-6,9,17,26H,7-8,10-11H2,(H,24,25)
InChIKeyMRKIIJVRJXAAKI-UHFFFAOYSA-N
XLogP3.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid (CID 155956088) is 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccc(F)cc1Cl)N1CCC(O)(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid?
The InChIKey is MRKIIJVRJXAAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO3/c20-13-3-1-12(2-4-13)10-19(26)7-8-23(11-19)17(18(24)25)15-6-5-14(22)9-16(15)21/h1-6,9,17,26H,7-8,10-11H2,(H,24,25).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid?
2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid has a molecular weight of 398.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 155956088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).