1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C18H11Cl2F3N2O2 — CID 10158754

IUPAC1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)ccc2ccc(O)cc12
InChIInChI=1S/C18H11Cl2F3N2O2/c19-14-6-3-10(7-13(14)18(21,22)23)24-17(27)25-16-12-8-11(26)4-1-9(12)2-5-15(16)20/h1-8,26H,(H2,24,25,27)
InChIKeyOTBWGGGWPKILAZ-UHFFFAOYSA-N
MW415.20 g/mol
LogP6.51
Rot. Bonds2

About 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 10158754) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID10158754
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)ccc2ccc(O)cc12
InChIInChI=1S/C18H11Cl2F3N2O2/c19-14-6-3-10(7-13(14)18(21,22)23)24-17(27)25-16-12-8-11(26)4-1-9(12)2-5-15(16)20/h1-8,26H,(H2,24,25,27)
InChIKeyOTBWGGGWPKILAZ-UHFFFAOYSA-N
XLogP6.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 10158754) is 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)ccc2ccc(O)cc12.
What is the InChIKey of 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OTBWGGGWPKILAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c19-14-6-3-10(7-13(14)18(21,22)23)24-17(27)25-16-12-8-11(26)4-1-9(12)2-5-15(16)20/h1-8,26H,(H2,24,25,27).
What are the key properties of 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 415.20 g/mol, XLogP of 6.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10158754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).