[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate

C18H15F2NO4 — CID 97352997

IUPAC[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C#N)Cc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C18H15F2NO4/c1-23-16-6-4-12(8-17(16)24-2)18(22)25-14(10-21)7-11-3-5-13(19)9-15(11)20/h3-6,8-9,14H,7H2,1-2H3/t14-/m0/s1
InChIKeyOFXGBAKYFOTORX-AWEZNQCLSA-N
MW347.32 g/mol
LogP3.27
Rot. Bonds6

About [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate

[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate (PubChem CID 97352997) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate
PubChem CID97352997
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C#N)Cc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C18H15F2NO4/c1-23-16-6-4-12(8-17(16)24-2)18(22)25-14(10-21)7-11-3-5-13(19)9-15(11)20/h3-6,8-9,14H,7H2,1-2H3/t14-/m0/s1
InChIKeyOFXGBAKYFOTORX-AWEZNQCLSA-N
XLogP3.27
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate
CID 97352996
3-(2,4-difluorophenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 53417201
(2,4-difluorophenyl)methyl 3-amino-4-methoxybenzoate
CID 62197080
2-(2,4-difluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 64560034
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 62621300
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
(2R)-2-cyano-3-(2,4-difluorophenyl)propanoic acid
CID 129353721
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62196384
N-(2,4-difluorophenyl)-3,4-dimethoxybenzamide
CID 966752
2-[(2,4-difluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-ol
CID 66058898
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate (CID 97352997) is [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H](C#N)Cc2ccc(F)cc2F)cc1OC.
What is the InChIKey of [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate?
The InChIKey is OFXGBAKYFOTORX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15F2NO4/c1-23-16-6-4-12(8-17(16)24-2)18(22)25-14(10-21)7-11-3-5-13(19)9-15(11)20/h3-6,8-9,14H,7H2,1-2H3/t14-/m0/s1.
What are the key properties of [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate?
[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate has a molecular weight of 347.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 97352997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).