[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate

C27H24O8 — CID 21138311

IUPAC[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OCC3CO3)cc2)ccc1OC(=O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H24O8/c1-17-12-22(34-26(28)18-2-6-20(7-3-18)30-13-23-15-32-23)10-11-25(17)35-27(29)19-4-8-21(9-5-19)31-14-24-16-33-24/h2-12,23-24H,13-16H2,1H3
InChIKeyNFSJLJJGOSMFGM-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.99
Rot. Bonds10

About [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate

[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 21138311) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID21138311
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OCC3CO3)cc2)ccc1OC(=O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H24O8/c1-17-12-22(34-26(28)18-2-6-20(7-3-18)30-13-23-15-32-23)10-11-25(17)35-27(29)19-4-8-21(9-5-19)31-14-24-16-33-24/h2-12,23-24H,13-16H2,1H3
InChIKeyNFSJLJJGOSMFGM-UHFFFAOYSA-N
XLogP3.99
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 174313957
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate (CID 21138311) is [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate is Cc1cc(OC(=O)c2ccc(OCC3CO3)cc2)ccc1OC(=O)c1ccc(OCC2CO2)cc1.
What is the InChIKey of [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is NFSJLJJGOSMFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8/c1-17-12-22(34-26(28)18-2-6-20(7-3-18)30-13-23-15-32-23)10-11-25(17)35-27(29)19-4-8-21(9-5-19)31-14-24-16-33-24/h2-12,23-24H,13-16H2,1H3.
What are the key properties of [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 476.48 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 21138311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).