1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea

C21H17ClN4O4 — CID 56662951

IUPAC1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea
SMILESO=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)Nc1ccccc1
InChIInChI=1S/C21H17ClN4O4/c22-14-9-17(19(28)10-18(14)27)26-16-7-6-12(8-15(16)25-21(26)30)11-23-20(29)24-13-4-2-1-3-5-13/h1-10,27-28H,11H2,(H,25,30)(H2,23,24,29)
InChIKeyTVJYYMLKSLKUDV-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.71
Rot. Bonds4

About 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea

1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea (PubChem CID 56662951) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea
PubChem CID56662951
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea
SMILESO=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)Nc1ccccc1
InChIInChI=1S/C21H17ClN4O4/c22-14-9-17(19(28)10-18(14)27)26-16-7-6-12(8-15(16)25-21(26)30)11-23-20(29)24-13-4-2-1-3-5-13/h1-10,27-28H,11H2,(H,25,30)(H2,23,24,29)
InChIKeyTVJYYMLKSLKUDV-UHFFFAOYSA-N
XLogP3.71
TPSA119.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
2-[2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 66755223
1-[(3-chloro-4-methylphenyl)methyl]-3-(4-phenylphenyl)urea
CID 23987254
1-(2,3-dichlorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 29077044
1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-3-phenylurea
CID 110774998
1-(4-chloro-3-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 86807539
3-(2,4-dihydroxy-5-phenylphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 69441713
1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane
CID 91260923
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035
1-benzyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 110775421
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
1-benzyl-3-(9H-carbazol-3-yl)urea
CID 118398507

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea (CID 56662951) is 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea is O=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)Nc1ccccc1.
What is the InChIKey of 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea?
The InChIKey is TVJYYMLKSLKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c22-14-9-17(19(28)10-18(14)27)26-16-7-6-12(8-15(16)25-21(26)30)11-23-20(29)24-13-4-2-1-3-5-13/h1-10,27-28H,11H2,(H,25,30)(H2,23,24,29).
What are the key properties of 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea?
1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea has a molecular weight of 424.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-3H-benzimidazol-5-yl]methyl]-3-phenylurea is sourced from PubChem (CID 56662951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).