[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate

C32H28O8 — CID 145309471

IUPAC[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc(-c2ccc(OC(=O)c3ccc(COC(=O)C=C)c(COC(=O)C=C)c3)c(C)c2)cc1
InChIInChI=1S/C32H28O8/c1-5-29(33)37-18-22-8-10-23(11-9-22)24-14-15-28(21(4)16-24)40-32(36)25-12-13-26(19-38-30(34)6-2)27(17-25)20-39-31(35)7-3/h5-17H,1-3,18-20H2,4H3
InChIKeyABISSWZRVIXEMJ-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.57
Rot. Bonds12

About [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate

[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate (PubChem CID 145309471) has the molecular formula C32H28O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate.

Molecular Properties

Compound Name[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
PubChem CID145309471
Molecular FormulaC32H28O8
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC Name[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1ccc(-c2ccc(OC(=O)c3ccc(COC(=O)C=C)c(COC(=O)C=C)c3)c(C)c2)cc1
InChIInChI=1S/C32H28O8/c1-5-29(33)37-18-22-8-10-23(11-9-22)24-14-15-28(21(4)16-24)40-32(36)25-12-13-26(19-38-30(34)6-2)27(17-25)20-39-31(35)7-3/h5-17H,1-3,18-20H2,4H3
InChIKeyABISSWZRVIXEMJ-UHFFFAOYSA-N
XLogP5.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
[2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 58471505
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477
[2-methyl-4-[3-methyl-4-[3-methyl-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 3-methyl-5-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate
CID 160503132
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate?
The IUPAC name of [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate (CID 145309471) is [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate.
What is the SMILES notation for [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate?
The canonical SMILES for [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate is C=CC(=O)OCc1ccc(-c2ccc(OC(=O)c3ccc(COC(=O)C=C)c(COC(=O)C=C)c3)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate?
The InChIKey is ABISSWZRVIXEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O8/c1-5-29(33)37-18-22-8-10-23(11-9-22)24-14-15-28(21(4)16-24)40-32(36)25-12-13-26(19-38-30(34)6-2)27(17-25)20-39-31(35)7-3/h5-17H,1-3,18-20H2,4H3.
What are the key properties of [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate?
[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate has a molecular weight of 540.57 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 145309471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).