cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone

C22H21Cl2FO2 — CID 126636594

IUPACcyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
SMILESO=C(c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F)C1CCCC1
InChIInChI=1S/C22H21Cl2FO2/c23-16-8-17(24)10-18(9-16)27-12-15-7-21(25)20(11-19(15)13-5-6-13)22(26)14-3-1-2-4-14/h7-11,13-14H,1-6,12H2
InChIKeyPVLMXFFQUONESH-UHFFFAOYSA-N
MW407.31 g/mol
LogP6.96
Rot. Bonds6

About cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone

cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone (PubChem CID 126636594) has the molecular formula C22H21Cl2FO2 and a molecular weight of 407.31 g/mol. Its IUPAC name is cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone.

Molecular Properties

Compound Namecyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
PubChem CID126636594
Molecular FormulaC22H21Cl2FO2
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Namecyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
SMILESO=C(c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F)C1CCCC1
InChIInChI=1S/C22H21Cl2FO2/c23-16-8-17(24)10-18(9-16)27-12-15-7-21(25)20(11-19(15)13-5-6-13)22(26)14-3-1-2-4-14/h7-11,13-14H,1-6,12H2
InChIKeyPVLMXFFQUONESH-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
CID 144996074
[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
CID 129315146
(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 118653976
(4-chloro-2-fluorophenyl)-cyclopentylmethanone
CID 24724178
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
cyclohexyl-(2,5-dichloro-3-fluorophenyl)methanone
CID 146009541
5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
CID 118353897
4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
CID 118353727
cyclopentyl-(2,5-difluoro-4-methoxyphenyl)methanone
CID 82647770
[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate
CID 145265907

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone?
The IUPAC name of cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone (CID 126636594) is cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone.
What is the SMILES notation for cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone?
The canonical SMILES for cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone is O=C(c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F)C1CCCC1.
What is the InChIKey of cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone?
The InChIKey is PVLMXFFQUONESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FO2/c23-16-8-17(24)10-18(9-16)27-12-15-7-21(25)20(11-19(15)13-5-6-13)22(26)14-3-1-2-4-14/h7-11,13-14H,1-6,12H2.
What are the key properties of cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone?
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone has a molecular weight of 407.31 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone is sourced from PubChem (CID 126636594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).