methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate

C22H17N3O3 — CID 5126832

IUPACmethyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C22H17N3O3/c1-28-22(27)16-9-7-15(8-10-16)21(26)23-17-11-12-18-19(13-17)25-20(24-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,26)(H,24,25)
InChIKeyPTICGMZQSSEYJM-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.27
Rot. Bonds4

About methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate

methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate (PubChem CID 5126832) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate
PubChem CID5126832
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1
InChIInChI=1S/C22H17N3O3/c1-28-22(27)16-9-7-15(8-10-16)21(26)23-17-11-12-18-19(13-17)25-20(24-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,26)(H,24,25)
InChIKeyPTICGMZQSSEYJM-UHFFFAOYSA-N
XLogP4.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate (CID 5126832) is methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
The InChIKey is PTICGMZQSSEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-28-22(27)16-9-7-15(8-10-16)21(26)23-17-11-12-18-19(13-17)25-20(24-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate?
methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate has a molecular weight of 371.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-phenyl-3H-benzimidazol-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 5126832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).