1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea

C17H14N4O5 — CID 15462733

IUPAC1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1-c1cnco1
InChIInChI=1S/C17H14N4O5/c1-25-15-8-12(5-6-14(15)16-9-18-10-26-16)20-17(22)19-11-3-2-4-13(7-11)21(23)24/h2-10H,1H3,(H2,19,20,22)
InChIKeyJBJYXQAJIQSNMP-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.90
Rot. Bonds5

About 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea

1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea (PubChem CID 15462733) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea
PubChem CID15462733
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1-c1cnco1
InChIInChI=1S/C17H14N4O5/c1-25-15-8-12(5-6-14(15)16-9-18-10-26-16)20-17(22)19-11-3-2-4-13(7-11)21(23)24/h2-10H,1H3,(H2,19,20,22)
InChIKeyJBJYXQAJIQSNMP-UHFFFAOYSA-N
XLogP3.90
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 12051287
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
oxolan-3-yl N-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]benzoyl]carbamate
CID 155661853
3-hydroxy-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]naphthalene-2-carboxamide
CID 20604821
(E)-2-fluoro-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-phenylprop-2-enamide
CID 67047395
2-[3-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]phenyl]-N-phenylacetamide
CID 20766427
N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
CID 22558403
ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91572160
N-cyclobutyl-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766949
(E)-N-hydroxy-3-[3-[[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 25181998
1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
CID 59925038
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-(3-methylbutyl)oxamide
CID 20766963

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea (CID 15462733) is 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea is COc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1-c1cnco1.
What is the InChIKey of 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea?
The InChIKey is JBJYXQAJIQSNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-25-15-8-12(5-6-14(15)16-9-18-10-26-16)20-17(22)19-11-3-2-4-13(7-11)21(23)24/h2-10H,1H3,(H2,19,20,22).
What are the key properties of 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea?
1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea has a molecular weight of 354.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 15462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).