1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea

C16H16FN3O5 — CID 47031754

IUPAC1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O5/c1-24-15-7-4-12(20(22)23)10-14(15)19-16(21)18-8-9-25-13-5-2-11(17)3-6-13/h2-7,10H,8-9H2,1H3,(H2,18,19,21)
InChIKeyVRFOTDVIIAGVJM-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.94
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea

1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 47031754) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID47031754
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O5/c1-24-15-7-4-12(20(22)23)10-14(15)19-16(21)18-8-9-25-13-5-2-11(17)3-6-13/h2-7,10H,8-9H2,1H3,(H2,18,19,21)
InChIKeyVRFOTDVIIAGVJM-UHFFFAOYSA-N
XLogP2.94
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
(2S)-2-(4-fluorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 94019296
1-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389
N-[2-(4-fluorophenyl)ethyl]-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108531966
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
1-(2,5-dimethoxyphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 17171312
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 47031754) is 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is VRFOTDVIIAGVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-24-15-7-4-12(20(22)23)10-14(15)19-16(21)18-8-9-25-13-5-2-11(17)3-6-13/h2-7,10H,8-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 349.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 47031754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).