2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid

C23H24ClF2NO5 — CID 140562491

IUPAC2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(COC(=O)Nc2cccc(F)c2-c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H24ClF2NO5/c24-17-10-16(8-9-18(17)25)22-19(26)2-1-3-20(22)27-23(30)32-12-15-6-4-14(5-7-15)11-31-13-21(28)29/h1-3,8-10,14-15H,4-7,11-13H2,(H,27,30)(H,28,29)
InChIKeyJLSRLEPOMYPPMO-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.74
Rot. Bonds8

About 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid (PubChem CID 140562491) has the molecular formula C23H24ClF2NO5 and a molecular weight of 467.90 g/mol. Its IUPAC name is 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
PubChem CID140562491
Molecular FormulaC23H24ClF2NO5
Molecular Weight467.90 g/mol
Exact Mass467.13
IUPAC Name2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(COC(=O)Nc2cccc(F)c2-c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H24ClF2NO5/c24-17-10-16(8-9-18(17)25)22-19(26)2-1-3-20(22)27-23(30)32-12-15-6-4-14(5-7-15)11-31-13-21(28)29/h1-3,8-10,14-15H,4-7,11-13H2,(H,27,30)(H,28,29)
InChIKeyJLSRLEPOMYPPMO-UHFFFAOYSA-N
XLogP5.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid with MolForge

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Related Compounds

2-[[4-[[2-(4-fluorophenyl)-3-methylphenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562534
8-azabicyclo[3.2.1]octan-3-ylmethyl N-(3-fluoro-2-phenylphenyl)carbamate
CID 11394093
[(3R)-1-ethylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 121425475
(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 144785480
(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid
CID 121411301
ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
CID 170649843
2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 151116248
2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46235837
2-[[4-[[3-(4-chloro-3-fluorophenyl)-5-ethyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46233800
2-[2-[[2-(cyclopropylmethoxy)acetyl]amino]phenyl]acetic acid
CID 119218359
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid (CID 140562491) is 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(COC(=O)Nc2cccc(F)c2-c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is JLSRLEPOMYPPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2NO5/c24-17-10-16(8-9-18(17)25)22-19(26)2-1-3-20(22)27-23(30)32-12-15-6-4-14(5-7-15)11-31-13-21(28)29/h1-3,8-10,14-15H,4-7,11-13H2,(H,27,30)(H,28,29).
What are the key properties of 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 467.90 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 140562491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).