1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea

C23H17Cl2N3O3 — CID 59692047

IUPAC1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H17Cl2N3O3/c1-27-23(30)28-15-4-2-3-12(9-15)13-5-7-17-19(10-13)31-22(20(17)26)21(29)16-8-6-14(24)11-18(16)25/h2-11H,26H2,1H3,(H2,27,28,30)
InChIKeyVWTYYXMDRNRFML-UHFFFAOYSA-N
MW454.31 g/mol
LogP5.97
Rot. Bonds4

About 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea

1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea (PubChem CID 59692047) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea
PubChem CID59692047
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H17Cl2N3O3/c1-27-23(30)28-15-4-2-3-12(9-15)13-5-7-17-19(10-13)31-22(20(17)26)21(29)16-8-6-14(24)11-18(16)25/h2-11H,26H2,1H3,(H2,27,28,30)
InChIKeyVWTYYXMDRNRFML-UHFFFAOYSA-N
XLogP5.97
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea (CID 59692047) is 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1.
What is the InChIKey of 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea?
The InChIKey is VWTYYXMDRNRFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c1-27-23(30)28-15-4-2-3-12(9-15)13-5-7-17-19(10-13)31-22(20(17)26)21(29)16-8-6-14(24)11-18(16)25/h2-11H,26H2,1H3,(H2,27,28,30).
What are the key properties of 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea?
1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea has a molecular weight of 454.31 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 59692047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).