bis[(4-butoxyphenyl)methyl] oxalate

C24H30O6 — CID 23367588

IUPACbis[(4-butoxyphenyl)methyl] oxalate
SMILESCCCCOc1ccc(COC(=O)C(=O)OCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H30O6/c1-3-5-15-27-21-11-7-19(8-12-21)17-29-23(25)24(26)30-18-20-9-13-22(14-10-20)28-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3
InChIKeyAPZOQQABZVAPRR-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.83
Rot. Bonds12

About bis[(4-butoxyphenyl)methyl] oxalate

bis[(4-butoxyphenyl)methyl] oxalate (PubChem CID 23367588) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is bis[(4-butoxyphenyl)methyl] oxalate.

Molecular Properties

Compound Namebis[(4-butoxyphenyl)methyl] oxalate
PubChem CID23367588
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namebis[(4-butoxyphenyl)methyl] oxalate
SMILESCCCCOc1ccc(COC(=O)C(=O)OCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H30O6/c1-3-5-15-27-21-11-7-19(8-12-21)17-29-23(25)24(26)30-18-20-9-13-22(14-10-20)28-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3
InChIKeyAPZOQQABZVAPRR-UHFFFAOYSA-N
XLogP4.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
(4-nonoxyphenyl)methyl carbamate
CID 154021041
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
(4-propoxyphenyl)methyl acetate
CID 150263336
[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate
CID 163517892
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
2-(4-butoxyphenoxy)acetamide
CID 22974475
bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
CID 43836098
2-(4-pentoxyphenyl)acetate
CID 7009494
1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444

Frequently Asked Questions

What is the IUPAC name of bis[(4-butoxyphenyl)methyl] oxalate?
The IUPAC name of bis[(4-butoxyphenyl)methyl] oxalate (CID 23367588) is bis[(4-butoxyphenyl)methyl] oxalate.
What is the SMILES notation for bis[(4-butoxyphenyl)methyl] oxalate?
The canonical SMILES for bis[(4-butoxyphenyl)methyl] oxalate is CCCCOc1ccc(COC(=O)C(=O)OCc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of bis[(4-butoxyphenyl)methyl] oxalate?
The InChIKey is APZOQQABZVAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-3-5-15-27-21-11-7-19(8-12-21)17-29-23(25)24(26)30-18-20-9-13-22(14-10-20)28-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3.
What are the key properties of bis[(4-butoxyphenyl)methyl] oxalate?
bis[(4-butoxyphenyl)methyl] oxalate has a molecular weight of 414.50 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-butoxyphenyl)methyl] oxalate is sourced from PubChem (CID 23367588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).