2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate

C43H44O8 — CID 58453554

IUPAC2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
SMILESCC(COC(=O)c1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1)OC(=O)c1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1
InChIInChI=1S/C43H44O8/c1-27(49-43(45)35-10-6-31(7-11-35)33-14-18-37(19-15-33)47-26-29-3-21-39-41(23-29)51-39)24-48-42(44)34-8-4-30(5-9-34)32-12-16-36(17-13-32)46-25-28-2-20-38-40(22-28)50-38/h4-19,27-29,38-41H,2-3,20-26H2,1H3
InChIKeyBBDFPIVBAKJNRR-UHFFFAOYSA-N
MW688.82 g/mol
LogP8.32
Rot. Bonds13

About 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate

2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate (PubChem CID 58453554) has the molecular formula C43H44O8 and a molecular weight of 688.82 g/mol. Its IUPAC name is 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate.

Molecular Properties

Compound Name2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
PubChem CID58453554
Molecular FormulaC43H44O8
Molecular Weight688.82 g/mol
Exact Mass688.30
IUPAC Name2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
SMILESCC(COC(=O)c1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1)OC(=O)c1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1
InChIInChI=1S/C43H44O8/c1-27(49-43(45)35-10-6-31(7-11-35)33-14-18-37(19-15-33)47-26-29-3-21-39-41(23-29)51-39)24-48-42(44)34-8-4-30(5-9-34)32-12-16-36(17-13-32)46-25-28-2-20-38-40(22-28)50-38/h4-19,27-29,38-41H,2-3,20-26H2,1H3
InChIKeyBBDFPIVBAKJNRR-UHFFFAOYSA-N
XLogP8.32
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate with MolForge

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Related Compounds

2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
CID 19938923
[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate
CID 76790607
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220381
3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220313
[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67826028
1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate
CID 89263299
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate
CID 14548862
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate?
The IUPAC name of 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate (CID 58453554) is 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate.
What is the SMILES notation for 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate?
The canonical SMILES for 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate is CC(COC(=O)c1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1)OC(=O)c1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate?
The InChIKey is BBDFPIVBAKJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44O8/c1-27(49-43(45)35-10-6-31(7-11-35)33-14-18-37(19-15-33)47-26-29-3-21-39-41(23-29)51-39)24-48-42(44)34-8-4-30(5-9-34)32-12-16-36(17-13-32)46-25-28-2-20-38-40(22-28)50-38/h4-19,27-29,38-41H,2-3,20-26H2,1H3.
What are the key properties of 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate?
2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate has a molecular weight of 688.82 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate is sourced from PubChem (CID 58453554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).