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

C16H16FN3O4 — CID 47031768

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O4/c1-10(11-3-5-12(17)6-4-11)18-16(21)19-14-9-13(20(22)23)7-8-15(14)24-2/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyUOFPZLHTEJISLM-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.63
Rot. Bonds5

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

1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 47031768) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID47031768
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O4/c1-10(11-3-5-12(17)6-4-11)18-16(21)19-14-9-13(20(22)23)7-8-15(14)24-2/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyUOFPZLHTEJISLM-UHFFFAOYSA-N
XLogP3.63
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
N-(2-fluoroethyl)-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanamide
CID 122157662
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
(2S)-2-(4-fluorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 94019296
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031754
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8905125
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19259031

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 47031768) is 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is UOFPZLHTEJISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-10(11-3-5-12(17)6-4-11)18-16(21)19-14-9-13(20(22)23)7-8-15(14)24-2/h3-10H,1-2H3,(H2,18,19,21).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 333.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 47031768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).