bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate

C32H30O8 — CID 129197747

IUPACbis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCOC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C32H30O8/c1-21(2)29(33)37-19-17-23-5-13-27(14-6-23)39-31(35)25-9-11-26(12-10-25)32(36)40-28-15-7-24(8-16-28)18-20-38-30(34)22(3)4/h5-16H,1,3,17-20H2,2,4H3
InChIKeyHNVPDSLOUBGRNK-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.45
Rot. Bonds12

About bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate

bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 129197747) has the molecular formula C32H30O8 and a molecular weight of 542.58 g/mol. Its IUPAC name is bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
PubChem CID129197747
Molecular FormulaC32H30O8
Molecular Weight542.58 g/mol
Exact Mass542.19
IUPAC Namebis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCOC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C32H30O8/c1-21(2)29(33)37-19-17-23-5-13-27(14-6-23)39-31(35)25-9-11-26(12-10-25)32(36)40-28-15-7-24(8-16-28)18-20-38-30(34)22(3)4/h5-16H,1,3,17-20H2,2,4H3
InChIKeyHNVPDSLOUBGRNK-UHFFFAOYSA-N
XLogP5.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
2-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 58370779

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate (CID 129197747) is bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate is C=C(C)C(=O)OCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCOC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is HNVPDSLOUBGRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O8/c1-21(2)29(33)37-19-17-23-5-13-27(14-6-23)39-31(35)25-9-11-26(12-10-25)32(36)40-28-15-7-24(8-16-28)18-20-38-30(34)22(3)4/h5-16H,1,3,17-20H2,2,4H3.
What are the key properties of bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate?
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 542.58 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 129197747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).