1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea

C16H16ClFN2O3 — CID 112971573

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
SMILESCOc1cccc(OCCNC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H16ClFN2O3/c1-22-12-3-2-4-13(10-12)23-8-7-19-16(21)20-11-5-6-15(18)14(17)9-11/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21)
InChIKeyFVMMESLWTLZTGD-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.69
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea (PubChem CID 112971573) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
PubChem CID112971573
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
SMILESCOc1cccc(OCCNC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H16ClFN2O3/c1-22-12-3-2-4-13(10-12)23-8-7-19-16(21)20-11-5-6-15(18)14(17)9-11/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21)
InChIKeyFVMMESLWTLZTGD-UHFFFAOYSA-N
XLogP3.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976389
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
1-(2-chlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971568
1-(3-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116754
1-(3-chloro-4-fluorophenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975360
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
N-[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226122
1-[2-(4-chlorophenoxy)ethyl]-3-(3,4-difluorophenyl)urea
CID 112971005
N-[4-[2-(3-chlorophenoxy)ethylcarbamoylamino]-2-methoxyphenyl]acetamide
CID 55744579
N'-(3-chloro-4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 44998421
methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971593

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea (CID 112971573) is 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea is COc1cccc(OCCNC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea?
The InChIKey is FVMMESLWTLZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-22-12-3-2-4-13(10-12)23-8-7-19-16(21)20-11-5-6-15(18)14(17)9-11/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea has a molecular weight of 338.77 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 112971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).