[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate

C33H28O14 — CID 67738289

IUPAC[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate
SMILESC=CC(=O)OC(C)OC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC(C)OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C33H28O14/c1-6-28(34)40-20(4)42-32(38)45-24-12-8-22(9-13-24)30(36)44-26-16-17-27(19(3)18-26)47-31(37)23-10-14-25(15-11-23)46-33(39)43-21(5)41-29(35)7-2/h6-18,20-21H,1-2H2,3-5H3
InChIKeyICYNWPQMMMANBQ-UHFFFAOYSA-N
MW648.57 g/mol
LogP5.61
Rot. Bonds12

About [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate

[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate (PubChem CID 67738289) has the molecular formula C33H28O14 and a molecular weight of 648.57 g/mol. Its IUPAC name is [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate
PubChem CID67738289
Molecular FormulaC33H28O14
Molecular Weight648.57 g/mol
Exact Mass648.15
IUPAC Name[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate
SMILESC=CC(=O)OC(C)OC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC(C)OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C33H28O14/c1-6-28(34)40-20(4)42-32(38)45-24-12-8-22(9-13-24)30(36)44-26-16-17-27(19(3)18-26)47-31(37)23-10-14-25(15-11-23)46-33(39)43-21(5)41-29(35)7-2/h6-18,20-21H,1-2H2,3-5H3
InChIKeyICYNWPQMMMANBQ-UHFFFAOYSA-N
XLogP5.61
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[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
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
The IUPAC name of [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate (CID 67738289) is [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate.
What is the SMILES notation for [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
The canonical SMILES for [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate is C=CC(=O)OC(C)OC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC(C)OC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
The InChIKey is ICYNWPQMMMANBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O14/c1-6-28(34)40-20(4)42-32(38)45-24-12-8-22(9-13-24)30(36)44-26-16-17-27(19(3)18-26)47-31(37)23-10-14-25(15-11-23)46-33(39)43-21(5)41-29(35)7-2/h6-18,20-21H,1-2H2,3-5H3.
What are the key properties of [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate?
[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate has a molecular weight of 648.57 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate is sourced from PubChem (CID 67738289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).