1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea

C24H21Cl2N3O2 — CID 15285324

IUPAC1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea
SMILESCc1cccc(N(C)C)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIInChI=1S/C24H21Cl2N3O2/c1-14-7-6-10-19(29(2)3)22(14)27-24(30)28-23-21(16-8-4-5-9-18(16)26)17-13-15(25)11-12-20(17)31-23/h4-13H,1-3H3,(H2,27,28,30)
InChIKeyOKAMPQTWHJKIFM-UHFFFAOYSA-N
MW454.36 g/mol
LogP7.43
Rot. Bonds4

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

1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea (PubChem CID 15285324) has the molecular formula C24H21Cl2N3O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea
PubChem CID15285324
Molecular FormulaC24H21Cl2N3O2
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC Name1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea
SMILESCc1cccc(N(C)C)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1Cl
InChIInChI=1S/C24H21Cl2N3O2/c1-14-7-6-10-19(29(2)3)22(14)27-24(30)28-23-21(16-8-4-5-9-18(16)26)17-13-15(25)11-12-20(17)31-23/h4-13H,1-3H3,(H2,27,28,30)
InChIKeyOKAMPQTWHJKIFM-UHFFFAOYSA-N
XLogP7.43
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea?
The IUPAC name of 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea (CID 15285324) is 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea.
What is the SMILES notation for 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea?
The canonical SMILES for 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea is Cc1cccc(N(C)C)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1Cl.
What is the InChIKey of 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea?
The InChIKey is OKAMPQTWHJKIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2/c1-14-7-6-10-19(29(2)3)22(14)27-24(30)28-23-21(16-8-4-5-9-18(16)26)17-13-15(25)11-12-20(17)31-23/h4-13H,1-3H3,(H2,27,28,30).
What are the key properties of 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea?
1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea has a molecular weight of 454.36 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(2-chlorophenyl)-1-benzofuran-2-yl]-3-[2-(dimethylamino)-6-methylphenyl]urea is sourced from PubChem (CID 15285324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).