1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea

C16H13ClN2O3 — CID 2811030

IUPAC1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-9-2-4-12(7-14(9)17)19-16(21)18-11-5-3-10-8-22-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,21)
InChIKeyUDPQATVOYHHXGS-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.96
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea

1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea (PubChem CID 2811030) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea
PubChem CID2811030
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-9-2-4-12(7-14(9)17)19-16(21)18-11-5-3-10-8-22-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,21)
InChIKeyUDPQATVOYHHXGS-UHFFFAOYSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-N-(3-oxo-1,3-dihydro-isobenzofuran-5-yl)-benzamide
CID 738090
2-Chloro-N-(1,3-dihydro-3-oxo-5-isobenzofuranyl)benzamide
CID 738094
Methyl 3-{[(4-chloroanilino)carbonyl]amino}benzoate
CID 2806336
2,4-Dichloro-N-(3-oxo-1,3-dihydro-isobenzofuran-5-yl)-benzamide
CID 599573
3,4-dichloro-N-(1-oxo-3H-2-benzofuran-5-yl)benzamide
CID 713162
Methyl 3-[(2-chlorobenzoyl)carbamoylamino]benzoate
CID 2806346
N-(3-fluorophenyl)-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
CID 808394
N-{[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonothioyl}-3-phenylpropanamide
CID 1302080
1-Naphthalen-1-yl-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
CID 749667
Methyl 5-[(anilinocarbonyl)amino]-2-chlorobenzoate
CID 967098
1-(3-Chloro-4-methylphenyl)-3-(3-oxo-1,3-dihydroisobenzofuran-5-yl)thiourea
CID 25098032
1-(3-Fluorophenyl)-3-(3-oxo-1,3-dihydroisobenzofuran-5-yl)thiourea
CID 44582757

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea (CID 2811030) is 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The InChIKey is UDPQATVOYHHXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-9-2-4-12(7-14(9)17)19-16(21)18-11-5-3-10-8-22-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea has a molecular weight of 316.74 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea is sourced from PubChem (CID 2811030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).