(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

C21H15N3O4 — CID 2208518

IUPAC(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H15N3O4/c1-14-4-2-3-5-19(14)23-21(25)16(13-22)12-18-10-11-20(28-18)15-6-8-17(9-7-15)24(26)27/h2-12H,1H3,(H,23,25)/b16-12-
InChIKeyPBYHZYYUGQZBOS-VBKFSLOCSA-N
MW373.37 g/mol
LogP4.71
Rot. Bonds5

About (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 2208518) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID2208518
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H15N3O4/c1-14-4-2-3-5-19(14)23-21(25)16(13-22)12-18-10-11-20(28-18)15-6-8-17(9-7-15)24(26)27/h2-12H,1H3,(H,23,25)/b16-12-
InChIKeyPBYHZYYUGQZBOS-VBKFSLOCSA-N
XLogP4.71
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.71
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

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800692
2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710236
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
CID 7326870
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 7025592

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 2208518) is (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is PBYHZYYUGQZBOS-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-14-4-2-3-5-19(14)23-21(25)16(13-22)12-18-10-11-20(28-18)15-6-8-17(9-7-15)24(26)27/h2-12H,1H3,(H,23,25)/b16-12-.
What are the key properties of (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 373.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 2208518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).