[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate

C44H38O10 — CID 134597376

IUPAC[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
SMILESC=CC(=O)OCc1cc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C44H38O10/c1-4-7-29-9-13-31(14-10-29)41(46)51-36-21-17-33(18-22-36)43(48)53-38-25-26-39(35(27-38)28-50-40(45)6-3)54-44(49)34-19-23-37(24-20-34)52-42(47)32-15-11-30(8-5-2)12-16-32/h6,9-27H,3-5,7-8,28H2,1-2H3
InChIKeyBROWPGSJKJRIOO-UHFFFAOYSA-N
MW726.78 g/mol
LogP8.70
Rot. Bonds15

About [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate

[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate (PubChem CID 134597376) has the molecular formula C44H38O10 and a molecular weight of 726.78 g/mol. Its IUPAC name is [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
PubChem CID134597376
Molecular FormulaC44H38O10
Molecular Weight726.78 g/mol
Exact Mass726.25
IUPAC Name[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
SMILESC=CC(=O)OCc1cc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C44H38O10/c1-4-7-29-9-13-31(14-10-29)41(46)51-36-21-17-33(18-22-36)43(48)53-38-25-26-39(35(27-38)28-50-40(45)6-3)54-44(49)34-19-23-37(24-20-34)52-42(47)32-15-11-30(8-5-2)12-16-32/h6,9-27H,3-5,7-8,28H2,1-2H3
InChIKeyBROWPGSJKJRIOO-UHFFFAOYSA-N
XLogP8.70
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxyethyl)-3-(prop-2-enoyloxymethyl)phenyl] 4-propylbenzoate
CID 134193091
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
CID 144756810
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
CID 59227673
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962

Frequently Asked Questions

What is the IUPAC name of [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
The IUPAC name of [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate (CID 134597376) is [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate.
What is the SMILES notation for [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
The canonical SMILES for [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate is C=CC(=O)OCc1cc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
The InChIKey is BROWPGSJKJRIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O10/c1-4-7-29-9-13-31(14-10-29)41(46)51-36-21-17-33(18-22-36)43(48)53-38-25-26-39(35(27-38)28-50-40(45)6-3)54-44(49)34-19-23-37(24-20-34)52-42(47)32-15-11-30(8-5-2)12-16-32/h6,9-27H,3-5,7-8,28H2,1-2H3.
What are the key properties of [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate has a molecular weight of 726.78 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate is sourced from PubChem (CID 134597376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).