1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea

C16H17F2N3O6 — CID 87010348

IUPAC1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCc1ccco1)Nc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C16H17F2N3O6/c17-15(18)27-14-5-4-11(21(23)24)9-13(14)20-16(22)19-6-2-7-25-10-12-3-1-8-26-12/h1,3-5,8-9,15H,2,6-7,10H2,(H2,19,20,22)
InChIKeyZSHHSTGQDHPNDL-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.52
Rot. Bonds10

About 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea

1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea (PubChem CID 87010348) has the molecular formula C16H17F2N3O6 and a molecular weight of 385.32 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
PubChem CID87010348
Molecular FormulaC16H17F2N3O6
Molecular Weight385.32 g/mol
Exact Mass385.11
IUPAC Name1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCc1ccco1)Nc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C16H17F2N3O6/c17-15(18)27-14-5-4-11(21(23)24)9-13(14)20-16(22)19-6-2-7-25-10-12-3-1-8-26-12/h1,3-5,8-9,15H,2,6-7,10H2,(H2,19,20,22)
InChIKeyZSHHSTGQDHPNDL-UHFFFAOYSA-N
XLogP3.52
TPSA115.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea (CID 87010348) is 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea is O=C(NCCCOCc1ccco1)Nc1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The InChIKey is ZSHHSTGQDHPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O6/c17-15(18)27-14-5-4-11(21(23)24)9-13(14)20-16(22)19-6-2-7-25-10-12-3-1-8-26-12/h1,3-5,8-9,15H,2,6-7,10H2,(H2,19,20,22).
What are the key properties of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea has a molecular weight of 385.32 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea is sourced from PubChem (CID 87010348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).