2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone

C24H28O7 — CID 145297690

IUPAC2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone
SMILESCOC(OC)(C(=O)c1ccc(OCCC2CO2)cc1)c1ccc(OCCC2CO2)cc1
InChIInChI=1S/C24H28O7/c1-26-24(27-2,18-5-9-20(10-6-18)29-14-12-22-16-31-22)23(25)17-3-7-19(8-4-17)28-13-11-21-15-30-21/h3-10,21-22H,11-16H2,1-2H3
InChIKeyKTXVCDCSJZPZQM-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.35
Rot. Bonds13

About 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone

2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone (PubChem CID 145297690) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone
PubChem CID145297690
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone
SMILESCOC(OC)(C(=O)c1ccc(OCCC2CO2)cc1)c1ccc(OCCC2CO2)cc1
InChIInChI=1S/C24H28O7/c1-26-24(27-2,18-5-9-20(10-6-18)29-14-12-22-16-31-22)23(25)17-3-7-19(8-4-17)28-13-11-21-15-30-21/h3-10,21-22H,11-16H2,1-2H3
InChIKeyKTXVCDCSJZPZQM-UHFFFAOYSA-N
XLogP3.35
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone
CID 129074880
1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
CID 154612738
2-[2-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]ethyl]oxirane
CID 139443809
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
2-[2-[4-(2-methoxyethoxy)phenyl]ethyl]oxirane
CID 88773200
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
methyl 2-(4-hexoxyphenyl)-2,2-dimethoxyacetate
CID 19797928
2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate
CID 58090370
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone?
The IUPAC name of 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone (CID 145297690) is 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone.
What is the SMILES notation for 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone?
The canonical SMILES for 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone is COC(OC)(C(=O)c1ccc(OCCC2CO2)cc1)c1ccc(OCCC2CO2)cc1.
What is the InChIKey of 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone?
The InChIKey is KTXVCDCSJZPZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-26-24(27-2,18-5-9-20(10-6-18)29-14-12-22-16-31-22)23(25)17-3-7-19(8-4-17)28-13-11-21-15-30-21/h3-10,21-22H,11-16H2,1-2H3.
What are the key properties of 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone?
2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone has a molecular weight of 428.48 g/mol, XLogP of 3.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 145297690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).