1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea

C26H22ClF3N2O4 — CID 18987478

IUPAC1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea
SMILESCCOc1cccc(OCC)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O4/c1-3-34-20-10-7-11-21(35-4-2)23(20)31-25(33)32-24-22(17-14-15(27)12-13-19(17)36-24)16-8-5-6-9-18(16)26(28,29)30/h5-14H,3-4H2,1-2H3,(H2,31,32,33)
InChIKeyMUPCGLLCRNRLKI-UHFFFAOYSA-N
MW518.92 g/mol
LogP8.21
Rot. Bonds7

About 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea

1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea (PubChem CID 18987478) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea
PubChem CID18987478
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea
SMILESCCOc1cccc(OCC)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O4/c1-3-34-20-10-7-11-21(35-4-2)23(20)31-25(33)32-24-22(17-14-15(27)12-13-19(17)36-24)16-8-5-6-9-18(16)26(28,29)30/h5-14H,3-4H2,1-2H3,(H2,31,32,33)
InChIKeyMUPCGLLCRNRLKI-UHFFFAOYSA-N
XLogP8.21
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea?
The IUPAC name of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea (CID 18987478) is 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea.
What is the SMILES notation for 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea?
The canonical SMILES for 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea is CCOc1cccc(OCC)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea?
The InChIKey is MUPCGLLCRNRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-3-34-20-10-7-11-21(35-4-2)23(20)31-25(33)32-24-22(17-14-15(27)12-13-19(17)36-24)16-8-5-6-9-18(16)26(28,29)30/h5-14H,3-4H2,1-2H3,(H2,31,32,33).
What are the key properties of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea?
1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea has a molecular weight of 518.92 g/mol, XLogP of 8.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-(2,6-diethoxyphenyl)urea is sourced from PubChem (CID 18987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).