methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C30H37N3O8 — CID 4048895

IUPACmethyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCc2nc3ccccc3[nH]2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C30H37N3O8/c1-3-40-30-22(12-14-38-16-17-39-15-13-34)23(20-8-10-21(11-9-20)29(36)37-2)18-26(41-30)28(35)31-19-27-32-24-6-4-5-7-25(24)33-27/h4-11,18,22-23,30,34H,3,12-17,19H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyVGVQQLFVGQJTIH-UHFFFAOYSA-N
MW567.64 g/mol
LogP3.06
Rot. Bonds15

About methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4048895) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID4048895
Molecular FormulaC30H37N3O8
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Namemethyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCc2nc3ccccc3[nH]2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C30H37N3O8/c1-3-40-30-22(12-14-38-16-17-39-15-13-34)23(20-8-10-21(11-9-20)29(36)37-2)18-26(41-30)28(35)31-19-27-32-24-6-4-5-7-25(24)33-27/h4-11,18,22-23,30,34H,3,12-17,19H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyVGVQQLFVGQJTIH-UHFFFAOYSA-N
XLogP3.06
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4048895) is methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCOC1OC(C(=O)NCc2nc3ccccc3[nH]2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO.
What is the InChIKey of methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is VGVQQLFVGQJTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-3-40-30-22(12-14-38-16-17-39-15-13-34)23(20-8-10-21(11-9-20)29(36)37-2)18-26(41-30)28(35)31-19-27-32-24-6-4-5-7-25(24)33-27/h4-11,18,22-23,30,34H,3,12-17,19H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 567.64 g/mol, XLogP of 3.06, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4048895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).