1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea

C15H11ClF2N2O4 — CID 2205097

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClF2N2O4/c16-10-5-8(1-3-11(10)24-14(17)18)19-15(21)20-9-2-4-12-13(6-9)23-7-22-12/h1-6,14H,7H2,(H2,19,20,21)
InChIKeyQNPKIXVXWHBWMY-UHFFFAOYSA-N
MW356.71 g/mol
LogP4.31
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea (PubChem CID 2205097) has the molecular formula C15H11ClF2N2O4 and a molecular weight of 356.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea
PubChem CID2205097
Molecular FormulaC15H11ClF2N2O4
Molecular Weight356.71 g/mol
Exact Mass356.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClF2N2O4/c16-10-5-8(1-3-11(10)24-14(17)18)19-15(21)20-9-2-4-12-13(6-9)23-7-22-12/h1-6,14H,7H2,(H2,19,20,21)
InChIKeyQNPKIXVXWHBWMY-UHFFFAOYSA-N
XLogP4.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2-chlorophenoxy)acetamide
CID 870495
1-(1,3-Benzodioxol-5-yl)-3-(2,4-difluorophenyl)urea
CID 2554270
1-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)urea
CID 3704231
1-(1,3-Benzodioxol-5-yl)-3-(4-chlorophenyl)urea
CID 4195203
1-(1,3-Benzodioxol-5-yl)-3-(2-fluorophenyl)urea
CID 5043693
1-(1,3-Benzodioxol-5-yl)-3-(3-fluorophenyl)urea
CID 24818572
N,N'-Bis(1,3-benzodioxol-5-yl)urea
CID 6469762
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)urea
CID 132190620
N-(1,3-Benzodioxol-5-YL)-N'-(3-chlorophenyl)urea
CID 897033
1-(1,3-Benzodioxol-5-yl)-3-(2,4-dichlorophenyl)urea
CID 971115
N-1,3-benzodioxol-5-yl-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160620
1,3-Bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 134104922

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea (CID 2205097) is 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea?
The InChIKey is QNPKIXVXWHBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O4/c16-10-5-8(1-3-11(10)24-14(17)18)19-15(21)20-9-2-4-12-13(6-9)23-7-22-12/h1-6,14H,7H2,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea has a molecular weight of 356.71 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 2205097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).