1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

C16H12Cl2F2N2O4 — CID 166359369

IUPAC1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(NCC(O)c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H12Cl2F2N2O4/c17-8-1-3-10(11(18)5-8)12(23)7-21-15(24)22-9-2-4-13-14(6-9)26-16(19,20)25-13/h1-6,12,23H,7H2,(H2,21,22,24)
InChIKeyGTUSIVNJXGEUEB-UHFFFAOYSA-N
MW405.18 g/mol
LogP4.17
Rot. Bonds4

About 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (PubChem CID 166359369) has the molecular formula C16H12Cl2F2N2O4 and a molecular weight of 405.18 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
PubChem CID166359369
Molecular FormulaC16H12Cl2F2N2O4
Molecular Weight405.18 g/mol
Exact Mass404.01
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(NCC(O)c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H12Cl2F2N2O4/c17-8-1-3-10(11(18)5-8)12(23)7-21-15(24)22-9-2-4-13-14(6-9)26-16(19,20)25-13/h1-6,12,23H,7H2,(H2,21,22,24)
InChIKeyGTUSIVNJXGEUEB-UHFFFAOYSA-N
XLogP4.17
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.18
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51944513
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
4-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 18204016
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-chloro-N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]benzamide
CID 26954210
1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 111117190

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (CID 166359369) is 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is O=C(NCC(O)c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The InChIKey is GTUSIVNJXGEUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F2N2O4/c17-8-1-3-10(11(18)5-8)12(23)7-21-15(24)22-9-2-4-13-14(6-9)26-16(19,20)25-13/h1-6,12,23H,7H2,(H2,21,22,24).
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea has a molecular weight of 405.18 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 166359369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).