(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

C22H17N3O4 — CID 6529815

IUPAC(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)o1
InChIInChI=1S/C22H17N3O4/c1-15-7-8-18(25(27)28)12-20(15)21-10-9-19(29-21)11-17(13-23)22(26)24-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,24,26)/b17-11+
InChIKeyPLBABLYXTFDNAV-GZTJUZNOSA-N
MW387.40 g/mol
LogP4.39
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 6529815) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID6529815
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)o1
InChIInChI=1S/C22H17N3O4/c1-15-7-8-18(25(27)28)12-20(15)21-10-9-19(29-21)11-17(13-23)22(26)24-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,24,26)/b17-11+
InChIKeyPLBABLYXTFDNAV-GZTJUZNOSA-N
XLogP4.39
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.39
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918692
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 171333507
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (CID 6529815) is (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)o1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is PLBABLYXTFDNAV-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-15-7-8-18(25(27)28)12-20(15)21-10-9-19(29-21)11-17(13-23)22(26)24-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,24,26)/b17-11+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 387.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 6529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).