methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate

C30H20Cl3N3O5 — CID 158128862

IUPACmethyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(C(=O)Nc2ccc(Cl)cc2)cc1CC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C30H20Cl3N3O5/c1-41-30(40)20-12-27(38)21(29(39)34-19-8-6-18(31)7-9-19)10-17(20)11-26(37)15-2-4-16(5-3-15)28-35-24-13-22(32)23(33)14-25(24)36-28/h2-10,12-14,38H,11H2,1H3,(H,34,39)(H,35,36)
InChIKeyYTHQWTJQELMUNJ-UHFFFAOYSA-N
MW608.87 g/mol
LogP7.36
Rot. Bonds7

About methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate

methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate (PubChem CID 158128862) has the molecular formula C30H20Cl3N3O5 and a molecular weight of 608.87 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate
PubChem CID158128862
Molecular FormulaC30H20Cl3N3O5
Molecular Weight608.87 g/mol
Exact Mass607.05
IUPAC Namemethyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(C(=O)Nc2ccc(Cl)cc2)cc1CC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C30H20Cl3N3O5/c1-41-30(40)20-12-27(38)21(29(39)34-19-8-6-18(31)7-9-19)10-17(20)11-26(37)15-2-4-16(5-3-15)28-35-24-13-22(32)23(33)14-25(24)36-28/h2-10,12-14,38H,11H2,1H3,(H,34,39)(H,35,36)
InChIKeyYTHQWTJQELMUNJ-UHFFFAOYSA-N
XLogP7.36
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate (CID 158128862) is methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate is COC(=O)c1cc(O)c(C(=O)Nc2ccc(Cl)cc2)cc1CC(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate?
The InChIKey is YTHQWTJQELMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3N3O5/c1-41-30(40)20-12-27(38)21(29(39)34-19-8-6-18(31)7-9-19)10-17(20)11-26(37)15-2-4-16(5-3-15)28-35-24-13-22(32)23(33)14-25(24)36-28/h2-10,12-14,38H,11H2,1H3,(H,34,39)(H,35,36).
What are the key properties of methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate?
methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate has a molecular weight of 608.87 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate is sourced from PubChem (CID 158128862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).