1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea

C22H14ClF3N2O2 — CID 57275219

IUPAC1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea
SMILESCc1ccccc1-c1oc(NC(=O)Nc2c(F)cc(F)cc2F)c2ccc(Cl)cc12
InChIInChI=1S/C22H14ClF3N2O2/c1-11-4-2-3-5-14(11)20-16-8-12(23)6-7-15(16)21(30-20)28-22(29)27-19-17(25)9-13(24)10-18(19)26/h2-10H,1H3,(H2,27,28,29)
InChIKeyDXWWWAMOWSUSEY-UHFFFAOYSA-N
MW430.81 g/mol
LogP7.12
Rot. Bonds3

About 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea

1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 57275219) has the molecular formula C22H14ClF3N2O2 and a molecular weight of 430.81 g/mol. Its IUPAC name is 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID57275219
Molecular FormulaC22H14ClF3N2O2
Molecular Weight430.81 g/mol
Exact Mass430.07
IUPAC Name1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea
SMILESCc1ccccc1-c1oc(NC(=O)Nc2c(F)cc(F)cc2F)c2ccc(Cl)cc12
InChIInChI=1S/C22H14ClF3N2O2/c1-11-4-2-3-5-14(11)20-16-8-12(23)6-7-15(16)21(30-20)28-22(29)27-19-17(25)9-13(24)10-18(19)26/h2-10H,1H3,(H2,27,28,29)
InChIKeyDXWWWAMOWSUSEY-UHFFFAOYSA-N
XLogP7.12
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea (CID 57275219) is 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea is Cc1ccccc1-c1oc(NC(=O)Nc2c(F)cc(F)cc2F)c2ccc(Cl)cc12.
What is the InChIKey of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is DXWWWAMOWSUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2/c1-11-4-2-3-5-14(11)20-16-8-12(23)6-7-15(16)21(30-20)28-22(29)27-19-17(25)9-13(24)10-18(19)26/h2-10H,1H3,(H2,27,28,29).
What are the key properties of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea?
1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 430.81 g/mol, XLogP of 7.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 57275219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).