[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'}

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

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Related Compounds

Coumarin 30
CID 100335
1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)
CID 169053
6-methoxy-3-(6-methoxy-1H-benzimidazol-2-yl)chromen-2-one
CID 4902022
3-[[6-(4-Methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661324
3-[[1-Methyl-6-(2-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 68662186
4-[2-(2,3-Dihydro-1-benzofuran-6-ylmethyl)-1-methylbenzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162650008
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-4-methoxy-phenylamine
CID 44274945
3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-4-methoxy-phenylamine
CID 44275227
N-[2-(2-phenyl-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
CID 53310838
[2-[[2-[1-[4-(2-Methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate
CID 70690156
[4-(1-Benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
CID 90644534
7-Methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
CID 134131261

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).