4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid

C23H24O7 — CID 23516352

IUPAC4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H24O7/c1-2-21(24)29-16-6-4-3-5-15-28-19-11-9-18(10-12-19)23(27)30-20-13-7-17(8-14-20)22(25)26/h2,7-14H,1,3-6,15-16H2,(H,25,26)
InChIKeyCXTGXXWYCILIBN-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.27
Rot. Bonds12

About 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid

4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid (PubChem CID 23516352) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
PubChem CID23516352
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H24O7/c1-2-21(24)29-16-6-4-3-5-15-28-19-11-9-18(10-12-19)23(27)30-20-13-7-17(8-14-20)22(25)26/h2,7-14H,1,3-6,15-16H2,(H,25,26)
InChIKeyCXTGXXWYCILIBN-UHFFFAOYSA-N
XLogP4.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[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
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid (CID 23516352) is 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The InChIKey is CXTGXXWYCILIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-2-21(24)29-16-6-4-3-5-15-28-19-11-9-18(10-12-19)23(27)30-20-13-7-17(8-14-20)22(25)26/h2,7-14H,1,3-6,15-16H2,(H,25,26).
What are the key properties of 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid has a molecular weight of 412.44 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 23516352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).