[2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

C20H22ClFN2O3 — CID 121411507

IUPAC[2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccc(F)cc1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C20H22ClFN2O3/c1-23-9-2-3-15(23)8-10-24(20(26)27)18-6-5-14(22)12-16(18)13-4-7-19(25)17(21)11-13/h4-7,11-12,15,25H,2-3,8-10H2,1H3,(H,26,27)
InChIKeyWOMXSPLMWSHBKI-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.82
Rot. Bonds5

About [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

[2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (PubChem CID 121411507) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
PubChem CID121411507
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name[2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccc(F)cc1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C20H22ClFN2O3/c1-23-9-2-3-15(23)8-10-24(20(26)27)18-6-5-14(22)12-16(18)13-4-7-19(25)17(21)11-13/h4-7,11-12,15,25H,2-3,8-10H2,1H3,(H,26,27)
InChIKeyWOMXSPLMWSHBKI-UHFFFAOYSA-N
XLogP4.82
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The IUPAC name of [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (CID 121411507) is [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is CN1CCCC1CCN(C(=O)O)c1ccc(F)cc1-c1ccc(O)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The InChIKey is WOMXSPLMWSHBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-23-9-2-3-15(23)8-10-24(20(26)27)18-6-5-14(22)12-16(18)13-4-7-19(25)17(21)11-13/h4-7,11-12,15,25H,2-3,8-10H2,1H3,(H,26,27).
What are the key properties of [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
[2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid has a molecular weight of 392.86 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-hydroxyphenyl)-4-fluorophenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 121411507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).