(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide

C22H14FN3O4 — CID 5346255

IUPAC(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C22H14FN3O4/c23-18-7-2-1-6-17(18)22-25-19-13-15(9-10-20(19)30-22)24-21(27)11-8-14-4-3-5-16(12-14)26(28)29/h1-13H,(H,24,27)/b11-8+
InChIKeyUVKXZZDWNFNTGO-DHZHZOJOSA-N
MW403.37 g/mol
LogP5.19
Rot. Bonds5

About (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 5346255) has the molecular formula C22H14FN3O4 and a molecular weight of 403.37 g/mol. Its IUPAC name is (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID5346255
Molecular FormulaC22H14FN3O4
Molecular Weight403.37 g/mol
Exact Mass403.10
IUPAC Name(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C22H14FN3O4/c23-18-7-2-1-6-17(18)22-25-19-13-15(9-10-20(19)30-22)24-21(27)11-8-14-4-3-5-16(12-14)26(28)29/h1-13H,(H,24,27)/b11-8+
InChIKeyUVKXZZDWNFNTGO-DHZHZOJOSA-N
XLogP5.19
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1344263
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 2295909
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 3557316
(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6123206
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 1136344
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1345336
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6134715

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 5346255) is (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccccc3F)nc2c1.
What is the InChIKey of (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UVKXZZDWNFNTGO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H14FN3O4/c23-18-7-2-1-6-17(18)22-25-19-13-15(9-10-20(19)30-22)24-21(27)11-8-14-4-3-5-16(12-14)26(28)29/h1-13H,(H,24,27)/b11-8+.
What are the key properties of (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 403.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).