(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate

C22H24ClFO4 — CID 145265878

IUPAC(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate
SMILESCCOC=O.O=C(c1cc(Cl)c(OCc2ccccc2)cc1F)C1CCCC1
InChIInChI=1S/C19H18ClFO2.C3H6O2/c20-16-10-15(19(22)14-8-4-5-9-14)17(21)11-18(16)23-12-13-6-2-1-3-7-13;1-2-5-3-4/h1-3,6-7,10-11,14H,4-5,8-9,12H2;3H,2H2,1H3
InChIKeyPJIZBXFYZXLFIP-UHFFFAOYSA-N
MW406.88 g/mol
LogP5.61
Rot. Bonds7

About (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate

(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate (PubChem CID 145265878) has the molecular formula C22H24ClFO4 and a molecular weight of 406.88 g/mol. Its IUPAC name is (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate.

Molecular Properties

Compound Name(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate
PubChem CID145265878
Molecular FormulaC22H24ClFO4
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate
SMILESCCOC=O.O=C(c1cc(Cl)c(OCc2ccccc2)cc1F)C1CCCC1
InChIInChI=1S/C19H18ClFO2.C3H6O2/c20-16-10-15(19(22)14-8-4-5-9-14)17(21)11-18(16)23-12-13-6-2-1-3-7-13;1-2-5-3-4/h1-3,6-7,10-11,14H,4-5,8-9,12H2;3H,2H2,1H3
InChIKeyPJIZBXFYZXLFIP-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate
CID 145265907
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
CID 126636591
3-(3-chloro-4-phenylmethoxyphenyl)-1-cyclopentylpropan-1-one
CID 58762761
cyclopentyl-(2,5-difluoro-4-methoxyphenyl)methanone
CID 82647770
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
cyclopentyl-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone
CID 161157461
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
(4-chloro-2-fluorophenyl)-cyclopentylmethanone
CID 24724178
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate?
The IUPAC name of (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate (CID 145265878) is (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate.
What is the SMILES notation for (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate?
The canonical SMILES for (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate is CCOC=O.O=C(c1cc(Cl)c(OCc2ccccc2)cc1F)C1CCCC1.
What is the InChIKey of (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate?
The InChIKey is PJIZBXFYZXLFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFO2.C3H6O2/c20-16-10-15(19(22)14-8-4-5-9-14)17(21)11-18(16)23-12-13-6-2-1-3-7-13;1-2-5-3-4/h1-3,6-7,10-11,14H,4-5,8-9,12H2;3H,2H2,1H3.
What are the key properties of (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate?
(5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate has a molecular weight of 406.88 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluoro-4-phenylmethoxyphenyl)-cyclopentylmethanone;ethyl formate is sourced from PubChem (CID 145265878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).