3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea

C19H15FN4O4 — CID 23152970

IUPAC3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ccn1)c1ccccc1
InChIInChI=1S/C19H15FN4O4/c1-23(13-5-3-2-4-6-13)19(25)22-18-12-15(9-10-21-18)28-17-8-7-14(24(26)27)11-16(17)20/h2-12H,1H3,(H,21,22,25)
InChIKeyPUOCVTADHGFKRS-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea

3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea (PubChem CID 23152970) has the molecular formula C19H15FN4O4 and a molecular weight of 382.35 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea
PubChem CID23152970
Molecular FormulaC19H15FN4O4
Molecular Weight382.35 g/mol
Exact Mass382.11
IUPAC Name3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ccn1)c1ccccc1
InChIInChI=1S/C19H15FN4O4/c1-23(13-5-3-2-4-6-13)19(25)22-18-12-15(9-10-21-18)28-17-8-7-14(24(26)27)11-16(17)20/h2-12H,1H3,(H,21,22,25)
InChIKeyPUOCVTADHGFKRS-UHFFFAOYSA-N
XLogP4.59
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea (CID 23152970) is 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea is CN(C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ccn1)c1ccccc1.
What is the InChIKey of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea?
The InChIKey is PUOCVTADHGFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O4/c1-23(13-5-3-2-4-6-13)19(25)22-18-12-15(9-10-21-18)28-17-8-7-14(24(26)27)11-16(17)20/h2-12H,1H3,(H,21,22,25).
What are the key properties of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea?
3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea has a molecular weight of 382.35 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 23152970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).