[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate

C28H28O5 — CID 139987175

IUPAC[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate
SMILESC=CC(=O)OCCCCCCOc1cccc(-c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C28H28O5/c1-2-26(29)32-21-12-4-3-11-20-31-25-19-13-18-24(22-14-7-5-8-15-22)27(25)33-28(30)23-16-9-6-10-17-23/h2,5-10,13-19H,1,3-4,11-12,20-21H2
InChIKeyOBAHZIVXBURAFP-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.24
Rot. Bonds12

About [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate

[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate (PubChem CID 139987175) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate.

Molecular Properties

Compound Name[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate
PubChem CID139987175
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate
SMILESC=CC(=O)OCCCCCCOc1cccc(-c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C28H28O5/c1-2-26(29)32-21-12-4-3-11-20-31-25-19-13-18-24(22-14-7-5-8-15-22)27(25)33-28(30)23-16-9-6-10-17-23/h2,5-10,13-19H,1,3-4,11-12,20-21H2
InChIKeyOBAHZIVXBURAFP-UHFFFAOYSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
CID 118941078
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
2-[2-(2-phenylphenoxy)ethoxy]ethyl prop-2-enoate
CID 23290048
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
CID 173404141
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
CID 140974626
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate?
The IUPAC name of [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate (CID 139987175) is [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate.
What is the SMILES notation for [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate?
The canonical SMILES for [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate is C=CC(=O)OCCCCCCOc1cccc(-c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate?
The InChIKey is OBAHZIVXBURAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c1-2-26(29)32-21-12-4-3-11-20-31-25-19-13-18-24(22-14-7-5-8-15-22)27(25)33-28(30)23-16-9-6-10-17-23/h2,5-10,13-19H,1,3-4,11-12,20-21H2.
What are the key properties of [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate?
[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate has a molecular weight of 444.53 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate is sourced from PubChem (CID 139987175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).