2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

C23H14N4O4 — CID 4709563

IUPAC2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H14N4O4/c24-14-17(23(28)25-18-7-4-8-19(13-18)27(29)30)11-15-9-10-21-20(12-15)22(31-26-21)16-5-2-1-3-6-16/h1-13H,(H,25,28)
InChIKeyWNOQQSGGZGBETE-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.95
Rot. Bonds5

About 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (PubChem CID 4709563) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
PubChem CID4709563
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H14N4O4/c24-14-17(23(28)25-18-7-4-8-19(13-18)27(29)30)11-15-9-10-21-20(12-15)22(31-26-21)16-5-2-1-3-6-16/h1-13H,(H,25,28)
InChIKeyWNOQQSGGZGBETE-UHFFFAOYSA-N
XLogP4.95
TPSA122.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-cyano-N-phenyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709558
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 18863807
(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 6196888
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
CID 4710345
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18863299
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4710349
[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076395

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (CID 4709563) is 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is N#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is WNOQQSGGZGBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c24-14-17(23(28)25-18-7-4-8-19(13-18)27(29)30)11-15-9-10-21-20(12-15)22(31-26-21)16-5-2-1-3-6-16/h1-13H,(H,25,28).
What are the key properties of 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?
2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 410.39 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 4709563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).