[1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate

C13H15ClFNO5 — CID 89422342

IUPAC[1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate
SMILESCCOc1c(C(C)=O)cc(Cl)c(F)c1C(CO)OC(N)=O
InChIInChI=1S/C13H15ClFNO5/c1-3-20-12-7(6(2)18)4-8(14)11(15)10(12)9(5-17)21-13(16)19/h4,9,17H,3,5H2,1-2H3,(H2,16,19)
InChIKeyGAQSIPUZTPEBEX-UHFFFAOYSA-N
MW319.72 g/mol
LogP2.21
Rot. Bonds6

About [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate

[1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate (PubChem CID 89422342) has the molecular formula C13H15ClFNO5 and a molecular weight of 319.72 g/mol. Its IUPAC name is [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate.

Molecular Properties

Compound Name[1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate
PubChem CID89422342
Molecular FormulaC13H15ClFNO5
Molecular Weight319.72 g/mol
Exact Mass319.06
IUPAC Name[1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate
SMILESCCOc1c(C(C)=O)cc(Cl)c(F)c1C(CO)OC(N)=O
InChIInChI=1S/C13H15ClFNO5/c1-3-20-12-7(6(2)18)4-8(14)11(15)10(12)9(5-17)21-13(16)19/h4,9,17H,3,5H2,1-2H3,(H2,16,19)
InChIKeyGAQSIPUZTPEBEX-UHFFFAOYSA-N
XLogP2.21
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone
CID 90385086
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
1-(2-ethoxy-3,5-difluorophenyl)ethanone
CID 83880634
(5R)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-1,3-oxazolidin-2-one
CID 156824217
1-[5-chloro-2-ethoxy-3-(hydroxyamino)-4-methylphenyl]ethanone
CID 145307696
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
[1-(3-carbamoyl-4-chlorophenyl)-2-hydroxyethyl] carbamate
CID 175023396
propan-2-yl 5-chloro-2,3,4-triethoxybenzoate
CID 96709827
1-(2-chloro-3-ethoxy-4-fluorophenyl)ethanone
CID 171005984
1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
CID 171032479
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
1-(3-chloro-5-ethyl-2-fluorophenyl)ethanone
CID 117289594

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate?
The IUPAC name of [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate (CID 89422342) is [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate.
What is the SMILES notation for [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate?
The canonical SMILES for [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate is CCOc1c(C(C)=O)cc(Cl)c(F)c1C(CO)OC(N)=O.
What is the InChIKey of [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate?
The InChIKey is GAQSIPUZTPEBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO5/c1-3-20-12-7(6(2)18)4-8(14)11(15)10(12)9(5-17)21-13(16)19/h4,9,17H,3,5H2,1-2H3,(H2,16,19).
What are the key properties of [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate?
[1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate has a molecular weight of 319.72 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-hydroxyethyl] carbamate is sourced from PubChem (CID 89422342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).