1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea

C17H17N3O5 — CID 108907831

IUPAC1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
SMILESCOc1ccc(/C=C/NC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H17N3O5/c1-24-14-6-3-12(4-7-14)9-10-18-17(21)19-15-11-13(20(22)23)5-8-16(15)25-2/h3-11H,1-2H3,(H2,18,19,21)/b10-9+
InChIKeyMJDQNYLQPNAIDZ-MDZDMXLPSA-N
MW343.34 g/mol
LogP3.40
Rot. Bonds6

About 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea

1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea (PubChem CID 108907831) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
PubChem CID108907831
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
SMILESCOc1ccc(/C=C/NC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H17N3O5/c1-24-14-6-3-12(4-7-14)9-10-18-17(21)19-15-11-13(20(22)23)5-8-16(15)25-2/h3-11H,1-2H3,(H2,18,19,21)/b10-9+
InChIKeyMJDQNYLQPNAIDZ-MDZDMXLPSA-N
XLogP3.40
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-nitrophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903362
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108915958
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55943979
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1291349
1-(2-methoxy-4-nitrophenyl)-3-[(E)-2-(2-methoxyphenyl)ethenyl]urea
CID 108903913
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
1-(5-chloro-2-methoxyphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907198

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea (CID 108907831) is 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea is COc1ccc(/C=C/NC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
The InChIKey is MJDQNYLQPNAIDZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-24-14-6-3-12(4-7-14)9-10-18-17(21)19-15-11-13(20(22)23)5-8-16(15)25-2/h3-11H,1-2H3,(H2,18,19,21)/b10-9+.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea?
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea has a molecular weight of 343.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea is sourced from PubChem (CID 108907831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).