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

C24H21ClN2O4 — CID 57093691

IUPAC1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea
SMILESCOc1cccc(OC)c1NC(=O)Nc1oc(-c2ccccc2C)c2cc(Cl)ccc12
InChIInChI=1S/C24H21ClN2O4/c1-14-7-4-5-8-16(14)22-18-13-15(25)11-12-17(18)23(31-22)27-24(28)26-21-19(29-2)9-6-10-20(21)30-3/h4-13H,1-3H3,(H2,26,27,28)
InChIKeyCWUQDMLZRMDBCL-UHFFFAOYSA-N
MW436.90 g/mol
LogP6.72
Rot. Bonds5

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

1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea (PubChem CID 57093691) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea
PubChem CID57093691
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea
SMILESCOc1cccc(OC)c1NC(=O)Nc1oc(-c2ccccc2C)c2cc(Cl)ccc12
InChIInChI=1S/C24H21ClN2O4/c1-14-7-4-5-8-16(14)22-18-13-15(25)11-12-17(18)23(31-22)27-24(28)26-21-19(29-2)9-6-10-20(21)30-3/h4-13H,1-3H3,(H2,26,27,28)
InChIKeyCWUQDMLZRMDBCL-UHFFFAOYSA-N
XLogP6.72
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 56.72
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-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea?
The IUPAC name of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea (CID 57093691) is 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea?
The canonical SMILES for 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea is COc1cccc(OC)c1NC(=O)Nc1oc(-c2ccccc2C)c2cc(Cl)ccc12.
What is the InChIKey of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea?
The InChIKey is CWUQDMLZRMDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-14-7-4-5-8-16(14)22-18-13-15(25)11-12-17(18)23(31-22)27-24(28)26-21-19(29-2)9-6-10-20(21)30-3/h4-13H,1-3H3,(H2,26,27,28).
What are the key properties of 1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea?
1-[5-chloro-3-(2-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea has a molecular weight of 436.90 g/mol, XLogP of 6.72, 5 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-methylphenyl)-2-benzofuran-1-yl]-3-(2,6-dimethoxyphenyl)urea is sourced from PubChem (CID 57093691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).