(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate

C29H30O5 — CID 141252277

IUPAC(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate
SMILESC=CC(=O)OC(C)CCCCCOc1ccc(C(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C29H30O5/c1-3-28(30)33-22(2)12-6-5-11-21-32-25-19-17-24(18-20-25)29(31)34-27-16-10-9-15-26(27)23-13-7-4-8-14-23/h3-4,7-10,13-20,22H,1,5-6,11-12,21H2,2H3
InChIKeyLEJVZFMSTXFLFO-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.63
Rot. Bonds12

About (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate

(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate (PubChem CID 141252277) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate.

Molecular Properties

Compound Name(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate
PubChem CID141252277
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate
SMILESC=CC(=O)OC(C)CCCCCOc1ccc(C(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C29H30O5/c1-3-28(30)33-22(2)12-6-5-11-21-32-25-19-17-24(18-20-25)29(31)34-27-16-10-9-15-26(27)23-13-7-4-8-14-23/h3-4,7-10,13-20,22H,1,5-6,11-12,21H2,2H3
InChIKeyLEJVZFMSTXFLFO-UHFFFAOYSA-N
XLogP6.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.63
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

phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
CID 18950140
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate
CID 67066856
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate?
The IUPAC name of (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate (CID 141252277) is (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate.
What is the SMILES notation for (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate?
The canonical SMILES for (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate is C=CC(=O)OC(C)CCCCCOc1ccc(C(=O)Oc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate?
The InChIKey is LEJVZFMSTXFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-3-28(30)33-22(2)12-6-5-11-21-32-25-19-17-24(18-20-25)29(31)34-27-16-10-9-15-26(27)23-13-7-4-8-14-23/h3-4,7-10,13-20,22H,1,5-6,11-12,21H2,2H3.
What are the key properties of (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate?
(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate has a molecular weight of 458.55 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate is sourced from PubChem (CID 141252277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).