4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate

C17H9ClFN2O3- — CID 2556832

IUPAC4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H10ClFN2O3/c18-14-2-1-3-15(19)13(14)8-11(9-20)16(22)21-12-6-4-10(5-7-12)17(23)24/h1-8H,(H,21,22)(H,23,24)/p-1/b11-8+
InChIKeyJQKMKHJWAJSCDS-DHZHZOJOSA-M
MW343.72 g/mol
LogP2.39
Rot. Bonds4

About 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate

4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 2556832) has the molecular formula C17H9ClFN2O3- and a molecular weight of 343.72 g/mol. Its IUPAC name is 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID2556832
Molecular FormulaC17H9ClFN2O3-
Molecular Weight343.72 g/mol
Exact Mass343.03
IUPAC Name4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H10ClFN2O3/c18-14-2-1-3-15(19)13(14)8-11(9-20)16(22)21-12-6-4-10(5-7-12)17(23)24/h1-8H,(H,21,22)(H,23,24)/p-1/b11-8+
InChIKeyJQKMKHJWAJSCDS-DHZHZOJOSA-M
XLogP2.39
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
4-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 7066818
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
2-cyano-N-(2,6-dichlorophenyl)-3-(2,3-difluorophenyl)prop-2-enamide
CID 72688956
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate (CID 2556832) is 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate is N#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is JQKMKHJWAJSCDS-DHZHZOJOSA-M. The full InChI is InChI=1S/C17H10ClFN2O3/c18-14-2-1-3-15(19)13(14)8-11(9-20)16(22)21-12-6-4-10(5-7-12)17(23)24/h1-8H,(H,21,22)(H,23,24)/p-1/b11-8+.
What are the key properties of 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 343.72 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2556832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).