2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate

C15H14ClFNO4- — CID 131733094

IUPAC2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(C)(C(=O)[O-])c1ccc(C#N)c(F)c1Cl
InChIInChI=1S/C15H15ClFNO4/c1-14(2,3)22-13(21)15(4,12(19)20)9-6-5-8(7-18)11(17)10(9)16/h5-6H,1-4H3,(H,19,20)/p-1
InChIKeyJDQXAOIZMINLND-UHFFFAOYSA-M
MW326.73 g/mol
LogP1.70
Rot. Bonds3

About 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate

2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate (PubChem CID 131733094) has the molecular formula C15H14ClFNO4- and a molecular weight of 326.73 g/mol. Its IUPAC name is 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate.

Molecular Properties

Compound Name2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
PubChem CID131733094
Molecular FormulaC15H14ClFNO4-
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Name2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(C)(C(=O)[O-])c1ccc(C#N)c(F)c1Cl
InChIInChI=1S/C15H15ClFNO4/c1-14(2,3)22-13(21)15(4,12(19)20)9-6-5-8(7-18)11(17)10(9)16/h5-6H,1-4H3,(H,19,20)/p-1
InChIKeyJDQXAOIZMINLND-UHFFFAOYSA-M
XLogP1.70
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
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tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
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3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
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tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
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methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
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4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
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tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
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CID 162439866

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
The IUPAC name of 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate (CID 131733094) is 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate.
What is the SMILES notation for 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
The canonical SMILES for 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate is CC(C)(C)OC(=O)C(C)(C(=O)[O-])c1ccc(C#N)c(F)c1Cl.
What is the InChIKey of 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
The InChIKey is JDQXAOIZMINLND-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClFNO4/c1-14(2,3)22-13(21)15(4,12(19)20)9-6-5-8(7-18)11(17)10(9)16/h5-6H,1-4H3,(H,19,20)/p-1.
What are the key properties of 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate has a molecular weight of 326.73 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate is sourced from PubChem (CID 131733094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).