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

C22H15ClF2N2O2 — CID 18987465

IUPAC1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)oc2ccc(Cl)cc12
InChIInChI=1S/C22H15ClF2N2O2/c1-12-4-2-3-5-15(12)20-16-10-13(23)6-9-19(16)29-21(20)27-22(28)26-18-8-7-14(24)11-17(18)25/h2-11H,1H3,(H2,26,27,28)
InChIKeyMVNKWMMTXJHGRI-UHFFFAOYSA-N
MW412.82 g/mol
LogP6.98
Rot. Bonds3

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

1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 18987465) has the molecular formula C22H15ClF2N2O2 and a molecular weight of 412.82 g/mol. Its IUPAC name is 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea
PubChem CID18987465
Molecular FormulaC22H15ClF2N2O2
Molecular Weight412.82 g/mol
Exact Mass412.08
IUPAC Name1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)oc2ccc(Cl)cc12
InChIInChI=1S/C22H15ClF2N2O2/c1-12-4-2-3-5-15(12)20-16-10-13(23)6-9-19(16)29-21(20)27-22(28)26-18-8-7-14(24)11-17(18)25/h2-11H,1H3,(H2,26,27,28)
InChIKeyMVNKWMMTXJHGRI-UHFFFAOYSA-N
XLogP6.98
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 56.98
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)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea (CID 18987465) is 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea is Cc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)oc2ccc(Cl)cc12.
What is the InChIKey of 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is MVNKWMMTXJHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O2/c1-12-4-2-3-5-15(12)20-16-10-13(23)6-9-19(16)29-21(20)27-22(28)26-18-8-7-14(24)11-17(18)25/h2-11H,1H3,(H2,26,27,28).
What are the key properties of 1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea?
1-[5-chloro-3-(2-methylphenyl)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 412.82 g/mol, XLogP of 6.98, 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)-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 18987465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).