(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate

C39H42O14 — CID 165046186

IUPAC(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(C)=O)c(C)c2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C24H24O9.C15H18O5/c1-4-22(26)29-13-5-6-14-30-24(28)33-19-9-7-18(8-10-19)23(27)32-20-11-12-21(16(2)15-20)31-17(3)25;1-3-14(16)18-10-4-5-11-19-15(17)20-13-8-6-12(2)7-9-13/h4,7-12,15H,1,5-6,13-14H2,2-3H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyOXVZIEVQRZDJKQ-UHFFFAOYSA-N
MW734.75 g/mol
LogP7.18
Rot. Bonds17

About (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate

(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate (PubChem CID 165046186) has the molecular formula C39H42O14 and a molecular weight of 734.75 g/mol. Its IUPAC name is (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate.

Molecular Properties

Compound Name(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
PubChem CID165046186
Molecular FormulaC39H42O14
Molecular Weight734.75 g/mol
Exact Mass734.26
IUPAC Name(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(C)=O)c(C)c2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C24H24O9.C15H18O5/c1-4-22(26)29-13-5-6-14-30-24(28)33-19-9-7-18(8-10-19)23(27)32-20-11-12-21(16(2)15-20)31-17(3)25;1-3-14(16)18-10-4-5-11-19-15(17)20-13-8-6-12(2)7-9-13/h4,7-12,15H,1,5-6,13-14H2,2-3H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyOXVZIEVQRZDJKQ-UHFFFAOYSA-N
XLogP7.18
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.75
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 158771946
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 161234150
CID 161190577
CID 161190577
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate?
The IUPAC name of (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate (CID 165046186) is (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate.
What is the SMILES notation for (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate?
The canonical SMILES for (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(C)=O)c(C)c2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate?
The InChIKey is OXVZIEVQRZDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O9.C15H18O5/c1-4-22(26)29-13-5-6-14-30-24(28)33-19-9-7-18(8-10-19)23(27)32-20-11-12-21(16(2)15-20)31-17(3)25;1-3-14(16)18-10-4-5-11-19-15(17)20-13-8-6-12(2)7-9-13/h4,7-12,15H,1,5-6,13-14H2,2-3H3;3,6-9H,1,4-5,10-11H2,2H3.
What are the key properties of (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate?
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate has a molecular weight of 734.75 g/mol, XLogP of 7.18, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate is sourced from PubChem (CID 165046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).