2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid

C40H44N4O6 — CID 157063347

IUPAC2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCOCC1.Cc1cc(C(=O)Cc2ccccc2-c2nc3ccccc3[nH]2)ccc1CN1CCOCC1
InChIInChI=1S/C27H27N3O2.C13H17NO4/c1-19-16-21(10-11-22(19)18-30-12-14-32-15-13-30)26(31)17-20-6-2-3-7-23(20)27-28-24-8-4-5-9-25(24)29-27;1-17-12-8-10(13(15)16)2-3-11(12)9-14-4-6-18-7-5-14/h2-11,16H,12-15,17-18H2,1H3,(H,28,29);2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKeyABOUMVMVQXJFHL-UHFFFAOYSA-N
MW676.81 g/mol
LogP6.02
Rot. Bonds10

About 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid

2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 157063347) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid
PubChem CID157063347
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCOCC1.Cc1cc(C(=O)Cc2ccccc2-c2nc3ccccc3[nH]2)ccc1CN1CCOCC1
InChIInChI=1S/C27H27N3O2.C13H17NO4/c1-19-16-21(10-11-22(19)18-30-12-14-32-15-13-30)26(31)17-20-6-2-3-7-23(20)27-28-24-8-4-5-9-25(24)29-27;1-17-12-8-10(13(15)16)2-3-11(12)9-14-4-6-18-7-5-14/h2-11,16H,12-15,17-18H2,1H3,(H,28,29);2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKeyABOUMVMVQXJFHL-UHFFFAOYSA-N
XLogP6.02
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid (CID 157063347) is 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid is COc1cc(C(=O)O)ccc1CN1CCOCC1.Cc1cc(C(=O)Cc2ccccc2-c2nc3ccccc3[nH]2)ccc1CN1CCOCC1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
The InChIKey is ABOUMVMVQXJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C13H17NO4/c1-19-16-21(10-11-22(19)18-30-12-14-32-15-13-30)26(31)17-20-6-2-3-7-23(20)27-28-24-8-4-5-9-25(24)29-27;1-17-12-8-10(13(15)16)2-3-11(12)9-14-4-6-18-7-5-14/h2-11,16H,12-15,17-18H2,1H3,(H,28,29);2-3,8H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 676.81 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 157063347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).