[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate

C27H26O6 — CID 59790544

IUPAC[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(CC3CO3)cc2)ccc1OCOc1ccc(CC2CO2)cc1
InChIInChI=1S/C27H26O6/c1-18-12-23(33-27(28)21-6-2-19(3-7-21)13-24-15-29-24)10-11-26(18)32-17-31-22-8-4-20(5-9-22)14-25-16-30-25/h2-12,24-25H,13-17H2,1H3
InChIKeyDTWAFDYSCRKWHJ-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.51
Rot. Bonds10

About [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate

[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate (PubChem CID 59790544) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
PubChem CID59790544
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(CC3CO3)cc2)ccc1OCOc1ccc(CC2CO2)cc1
InChIInChI=1S/C27H26O6/c1-18-12-23(33-27(28)21-6-2-19(3-7-21)13-24-15-29-24)10-11-26(18)32-17-31-22-8-4-20(5-9-22)14-25-16-30-25/h2-12,24-25H,13-17H2,1H3
InChIKeyDTWAFDYSCRKWHJ-UHFFFAOYSA-N
XLogP4.51
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
[3-methyl-4-[4-(2-methylbutanoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 174110547
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
CID 59790718
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
[4-[(4-ethenylphenoxy)methoxy]-3-methylphenyl] 4-ethenylbenzoate;[6-[(4-ethenylphenoxy)methoxy]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(4-ethenylphenoxy)methoxy]phenyl] 4-ethenylbenzoate
CID 158374847
[3-methyl-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl] 4-(3-ethenylperoxypropoxy)benzoate
CID 59755195

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate?
The IUPAC name of [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate (CID 59790544) is [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate.
What is the SMILES notation for [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate?
The canonical SMILES for [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate is Cc1cc(OC(=O)c2ccc(CC3CO3)cc2)ccc1OCOc1ccc(CC2CO2)cc1.
What is the InChIKey of [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate?
The InChIKey is DTWAFDYSCRKWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-18-12-23(33-27(28)21-6-2-19(3-7-21)13-24-15-29-24)10-11-26(18)32-17-31-22-8-4-20(5-9-22)14-25-16-30-25/h2-12,24-25H,13-17H2,1H3.
What are the key properties of [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate?
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate has a molecular weight of 446.50 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate is sourced from PubChem (CID 59790544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).