[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate

C29H28O6 — CID 174791572

IUPAC[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H28O6/c1-2-27(30)34-21-9-4-3-8-20-33-26-18-16-25(17-19-26)29(32)35-28(31)24-14-12-23(13-15-24)22-10-6-5-7-11-22/h2,5-7,10-19H,1,3-4,8-9,20-21H2
InChIKeyGISQPSMKWOSVJZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.02
Rot. Bonds12

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

[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate (PubChem CID 174791572) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
PubChem CID174791572
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H28O6/c1-2-27(30)34-21-9-4-3-8-20-33-26-18-16-25(17-19-26)29(32)35-28(31)24-14-12-23(13-15-24)22-10-6-5-7-11-22/h2,5-7,10-19H,1,3-4,8-9,20-21H2
InChIKeyGISQPSMKWOSVJZ-UHFFFAOYSA-N
XLogP6.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
CID 140974626
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate (CID 174791572) is [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)OC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate?
The InChIKey is GISQPSMKWOSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O6/c1-2-27(30)34-21-9-4-3-8-20-33-26-18-16-25(17-19-26)29(32)35-28(31)24-14-12-23(13-15-24)22-10-6-5-7-11-22/h2,5-7,10-19H,1,3-4,8-9,20-21H2.
What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate?
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate has a molecular weight of 472.54 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate is sourced from PubChem (CID 174791572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).