[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate

C34H38O7 — CID 56639344

IUPAC[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OOC(=O)C(C)=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C34H38O7/c1-3-4-5-6-7-8-9-13-24-38-30-20-16-28(17-21-30)33(36)39-31-22-18-29(19-23-31)34(37)41-40-32(35)26(2)25-27-14-11-10-12-15-27/h10-12,14-23,25H,3-9,13,24H2,1-2H3
InChIKeyQPVNPYPJARGDQU-UHFFFAOYSA-N
MW558.67 g/mol
LogP8.14
Rot. Bonds15

About [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate

[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate (PubChem CID 56639344) has the molecular formula C34H38O7 and a molecular weight of 558.67 g/mol. Its IUPAC name is [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate
PubChem CID56639344
Molecular FormulaC34H38O7
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OOC(=O)C(C)=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C34H38O7/c1-3-4-5-6-7-8-9-13-24-38-30-20-16-28(17-21-30)33(36)39-31-22-18-29(19-23-31)34(37)41-40-32(35)26(2)25-27-14-11-10-12-15-27/h10-12,14-23,25H,3-9,13,24H2,1-2H3
InChIKeyQPVNPYPJARGDQU-UHFFFAOYSA-N
XLogP8.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate?
The IUPAC name of [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate (CID 56639344) is [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OOC(=O)C(C)=Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate?
The InChIKey is QPVNPYPJARGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O7/c1-3-4-5-6-7-8-9-13-24-38-30-20-16-28(17-21-30)33(36)39-31-22-18-29(19-23-31)34(37)41-40-32(35)26(2)25-27-14-11-10-12-15-27/h10-12,14-23,25H,3-9,13,24H2,1-2H3.
What are the key properties of [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate?
[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate has a molecular weight of 558.67 g/mol, XLogP of 8.14, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate is sourced from PubChem (CID 56639344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).