[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C23H24O6 — CID 58220405

IUPAC[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCOc1ccc(OC(=O)c2ccc(OC(=O)C3CCC4OC4C3)cc2)cc1
InChIInChI=1S/C23H24O6/c1-2-13-26-17-8-10-19(11-9-17)27-22(24)15-3-6-18(7-4-15)28-23(25)16-5-12-20-21(14-16)29-20/h3-4,6-11,16,20-21H,2,5,12-14H2,1H3
InChIKeyWNBGYQZGLMNGMN-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.17
Rot. Bonds7

About [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58220405) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58220405
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCOc1ccc(OC(=O)c2ccc(OC(=O)C3CCC4OC4C3)cc2)cc1
InChIInChI=1S/C23H24O6/c1-2-13-26-17-8-10-19(11-9-17)27-22(24)15-3-6-18(7-4-15)28-23(25)16-5-12-20-21(14-16)29-20/h3-4,6-11,16,20-21H,2,5,12-14H2,1H3
InChIKeyWNBGYQZGLMNGMN-UHFFFAOYSA-N
XLogP4.17
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220286
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220304
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220368
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54570508
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473774
(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
CID 54221559
(4-propoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57080681
(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 33176953

Frequently Asked Questions

What is the IUPAC name of [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58220405) is [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCCOc1ccc(OC(=O)c2ccc(OC(=O)C3CCC4OC4C3)cc2)cc1.
What is the InChIKey of [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is WNBGYQZGLMNGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-2-13-26-17-8-10-19(11-9-17)27-22(24)15-3-6-18(7-4-15)28-23(25)16-5-12-20-21(14-16)29-20/h3-4,6-11,16,20-21H,2,5,12-14H2,1H3.
What are the key properties of [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58220405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).