[4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate

C30H30N4O6 — CID 59449304

IUPAC[4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate
SMILESCCn1c(-c2cc(OC(C)=O)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(C)=O)nc2cc(OC)ccc21
InChIInChI=1S/C30H30N4O6/c1-7-33-25-12-10-19(37-5)13-24(25)32-30(33)22-16-27(39-17(3)35)21(15-28(22)40-18(4)36)29-31-23-11-9-20(38-6)14-26(23)34(29)8-2/h9-16H,7-8H2,1-6H3
InChIKeyACCBHTXTMTVJTI-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.63
Rot. Bonds8

About [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate

[4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate (PubChem CID 59449304) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate
PubChem CID59449304
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name[4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate
SMILESCCn1c(-c2cc(OC(C)=O)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(C)=O)nc2cc(OC)ccc21
InChIInChI=1S/C30H30N4O6/c1-7-33-25-12-10-19(37-5)13-24(25)32-30(33)22-16-27(39-17(3)35)21(15-28(22)40-18(4)36)29-31-23-11-9-20(38-6)14-26(23)34(29)8-2/h9-16H,7-8H2,1-6H3
InChIKeyACCBHTXTMTVJTI-UHFFFAOYSA-N
XLogP5.63
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate?
The IUPAC name of [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate (CID 59449304) is [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate is CCn1c(-c2cc(OC(C)=O)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(C)=O)nc2cc(OC)ccc21.
What is the InChIKey of [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate?
The InChIKey is ACCBHTXTMTVJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-7-33-25-12-10-19(37-5)13-24(25)32-30(33)22-16-27(39-17(3)35)21(15-28(22)40-18(4)36)29-31-23-11-9-20(38-6)14-26(23)34(29)8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate?
[4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate has a molecular weight of 542.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] acetate is sourced from PubChem (CID 59449304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).