methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate

C17H11ClF3NO3 — CID 24659361

IUPACmethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2c(F)cccc2Cl)c(F)cc1F
InChIInChI=1S/C17H11ClF3NO3/c1-25-17(24)10-7-15(14(21)8-13(10)20)22-16(23)6-5-9-11(18)3-2-4-12(9)19/h2-8H,1H3,(H,22,23)/b6-5+
InChIKeyRROLNWSKVOMYOK-AATRIKPKSA-N
MW369.73 g/mol
LogP4.20
Rot. Bonds4

About methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate

methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate (PubChem CID 24659361) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
PubChem CID24659361
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Namemethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2c(F)cccc2Cl)c(F)cc1F
InChIInChI=1S/C17H11ClF3NO3/c1-25-17(24)10-7-15(14(21)8-13(10)20)22-16(23)6-5-9-11(18)3-2-4-12(9)19/h2-8H,1H3,(H,22,23)/b6-5+
InChIKeyRROLNWSKVOMYOK-AATRIKPKSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27666802
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6138272
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 38201554
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 896275
N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 4653770
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
methyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6305125

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate (CID 24659361) is methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)/C=C/c2c(F)cccc2Cl)c(F)cc1F.
What is the InChIKey of methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
The InChIKey is RROLNWSKVOMYOK-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c1-25-17(24)10-7-15(14(21)8-13(10)20)22-16(23)6-5-9-11(18)3-2-4-12(9)19/h2-8H,1H3,(H,22,23)/b6-5+.
What are the key properties of methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate has a molecular weight of 369.73 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 24659361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).