2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate

C19H15N2O4- — CID 7403746

IUPAC2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESC[C@H]1C[C@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)[O-])o1
InChIInChI=1S/C19H16N2O4/c1-11-8-15(11)17-7-6-13(25-17)9-12(10-20)18(22)21-16-5-3-2-4-14(16)19(23)24/h2-7,9,11,15H,8H2,1H3,(H,21,22)(H,23,24)/p-1/b12-9+/t11-,15+/m0/s1
InChIKeyMWWRPKZSVLGNLZ-QBAKGOIMSA-M
MW335.34 g/mol
LogP2.31
Rot. Bonds5

About 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate

2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 7403746) has the molecular formula C19H15N2O4- and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID7403746
Molecular FormulaC19H15N2O4-
Molecular Weight335.34 g/mol
Exact Mass335.10
IUPAC Name2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESC[C@H]1C[C@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)[O-])o1
InChIInChI=1S/C19H16N2O4/c1-11-8-15(11)17-7-6-13(25-17)9-12(10-20)18(22)21-16-5-3-2-4-14(16)19(23)24/h2-7,9,11,15H,8H2,1H3,(H,21,22)(H,23,24)/p-1/b12-9+/t11-,15+/m0/s1
InChIKeyMWWRPKZSVLGNLZ-QBAKGOIMSA-M
XLogP2.31
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-cyano-N-(2-fluorophenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 3798411
(E)-2-cyano-N-(2-ethoxyphenyl)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247461
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247297
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
(E)-2-cyano-N-cyclopropyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247343
(E)-2-cyano-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(1-phenylethyl)prop-2-enamide
CID 166404368
(E)-2-cyano-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247241
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292
4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 9247639
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247729
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247277
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247276

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate (CID 7403746) is 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate is C[C@H]1C[C@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)[O-])o1.
What is the InChIKey of 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is MWWRPKZSVLGNLZ-QBAKGOIMSA-M. The full InChI is InChI=1S/C19H16N2O4/c1-11-8-15(11)17-7-6-13(25-17)9-12(10-20)18(22)21-16-5-3-2-4-14(16)19(23)24/h2-7,9,11,15H,8H2,1H3,(H,21,22)(H,23,24)/p-1/b12-9+/t11-,15+/m0/s1.
What are the key properties of 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate?
2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 335.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7403746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).