[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate

C25H28O7 — CID 140974626

IUPAC[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(OC(=O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O7/c1-2-23(26)30-19-11-6-4-3-5-10-18-29-21-14-16-22(17-15-21)31-25(28)32-24(27)20-12-8-7-9-13-20/h2,7-9,12-17H,1,3-6,10-11,18-19H2
InChIKeyOEFHFQPGKKTOMS-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.49
Rot. Bonds13

About [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate

[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate (PubChem CID 140974626) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate.

Molecular Properties

Compound Name[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
PubChem CID140974626
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(OC(=O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O7/c1-2-23(26)30-19-11-6-4-3-5-10-18-29-21-14-16-22(17-15-21)31-25(28)32-24(27)20-12-8-7-9-13-20/h2,7-9,12-17H,1,3-6,10-11,18-19H2
InChIKeyOEFHFQPGKKTOMS-UHFFFAOYSA-N
XLogP5.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325

Frequently Asked Questions

What is the IUPAC name of [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate?
The IUPAC name of [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate (CID 140974626) is [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate.
What is the SMILES notation for [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate?
The canonical SMILES for [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate is C=CC(=O)OCCCCCCCCOc1ccc(OC(=O)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate?
The InChIKey is OEFHFQPGKKTOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-2-23(26)30-19-11-6-4-3-5-10-18-29-21-14-16-22(17-15-21)31-25(28)32-24(27)20-12-8-7-9-13-20/h2,7-9,12-17H,1,3-6,10-11,18-19H2.
What are the key properties of [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate?
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate has a molecular weight of 440.49 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate is sourced from PubChem (CID 140974626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).