[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate

C34H38O7 — CID 118216311

IUPAC[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H38O7/c1-3-5-6-7-8-9-11-26-12-14-27(15-13-26)33(36)40-30-20-22-31(23-21-30)41-34(37)28-16-18-29(19-17-28)38-24-10-25-39-32(35)4-2/h4,12-23H,2-3,5-11,24-25H2,1H3
InChIKeySOJLUPYUDGWOQH-UHFFFAOYSA-N
MW558.67 g/mol
LogP7.53
Rot. Bonds17

About [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate (PubChem CID 118216311) has the molecular formula C34H38O7 and a molecular weight of 558.67 g/mol. Its IUPAC name is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate.

Molecular Properties

Compound Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
PubChem CID118216311
Molecular FormulaC34H38O7
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H38O7/c1-3-5-6-7-8-9-11-26-12-14-27(15-13-26)33(36)40-30-20-22-31(23-21-30)41-34(37)28-16-18-29(19-17-28)38-24-10-25-39-32(35)4-2/h4,12-23H,2-3,5-11,24-25H2,1H3
InChIKeySOJLUPYUDGWOQH-UHFFFAOYSA-N
XLogP7.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 57.53
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate?
The IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate (CID 118216311) is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate.
What is the SMILES notation for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate?
The canonical SMILES for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate?
The InChIKey is SOJLUPYUDGWOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O7/c1-3-5-6-7-8-9-11-26-12-14-27(15-13-26)33(36)40-30-20-22-31(23-21-30)41-34(37)28-16-18-29(19-17-28)38-24-10-25-39-32(35)4-2/h4,12-23H,2-3,5-11,24-25H2,1H3.
What are the key properties of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate?
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate has a molecular weight of 558.67 g/mol, XLogP of 7.53, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate is sourced from PubChem (CID 118216311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).