N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C22H15N3O4 — CID 1344263

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H15N3O4/c26-21(12-11-15-5-3-8-18(13-15)25(27)28)23-17-7-4-6-16(14-17)22-24-19-9-1-2-10-20(19)29-22/h1-14H,(H,23,26)
InChIKeyKTSHTAFVNYNKCZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP5.05
Rot. Bonds5

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

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 1344263) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID1344263
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H15N3O4/c26-21(12-11-15-5-3-8-18(13-15)25(27)28)23-17-7-4-6-16(14-17)22-24-19-9-1-2-10-20(19)29-22/h1-14H,(H,23,26)
InChIKeyKTSHTAFVNYNKCZ-UHFFFAOYSA-N
XLogP5.05
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.38
LogP ≤ 55.05
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 N-[3-(1,3-benzoxazol-2-yl)phenyl]-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

(E)-N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6123206
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1345336
(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5346255
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3501966
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 5193061
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
CID 3893635
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 1344263) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KTSHTAFVNYNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-21(12-11-15-5-3-8-18(13-15)25(27)28)23-17-7-4-6-16(14-17)22-24-19-9-1-2-10-20(19)29-22/h1-14H,(H,23,26).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 385.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1344263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).