[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

C43H40O12 — CID 160503132

IUPAC[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
SMILESC=CC(=O)CCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)c(C)c4)c(C)c3)cc2C)cc(C)c1OCOC(=O)C=C
InChIInChI=1S/C43H40O12/c1-8-34(44)17-18-49-38-23-33(22-29(7)41(38)53-25-52-40(46)10-3)43(48)55-37-16-12-31(20-28(37)6)30-11-15-36(27(5)19-30)54-42(47)32-13-14-35(26(4)21-32)50-24-51-39(45)9-2/h8-16,19-23H,1-3,17-18,24-25H2,4-7H3
InChIKeyWXOLQWNAJZHYKT-UHFFFAOYSA-N
MW748.78 g/mol
LogP7.68
Rot. Bonds18

About [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

[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 (PubChem CID 160503132) has the molecular formula C43H40O12 and a molecular weight of 748.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160503132
Molecular FormulaC43H40O12
Molecular Weight748.78 g/mol
Exact Mass748.25
IUPAC Name[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
SMILESC=CC(=O)CCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)c(C)c4)c(C)c3)cc2C)cc(C)c1OCOC(=O)C=C
InChIInChI=1S/C43H40O12/c1-8-34(44)17-18-49-38-23-33(22-29(7)41(38)53-25-52-40(46)10-3)43(48)55-37-16-12-31(20-28(37)6)30-11-15-36(27(5)19-30)54-42(47)32-13-14-35(26(4)21-32)50-24-51-39(45)9-2/h8-16,19-23H,1-3,17-18,24-25H2,4-7H3
InChIKeyWXOLQWNAJZHYKT-UHFFFAOYSA-N
XLogP7.68
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.78
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 159139880
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
CID 145309471
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[2,3-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 58471505
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)CCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)c(C)c4)c(C)c3)cc2C)cc(C)c1OCOC(=O)C=C.
What is the InChIKey of [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?
The InChIKey is WXOLQWNAJZHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O12/c1-8-34(44)17-18-49-38-23-33(22-29(7)41(38)53-25-52-40(46)10-3)43(48)55-37-16-12-31(20-28(37)6)30-11-15-36(27(5)19-30)54-42(47)32-13-14-35(26(4)21-32)50-24-51-39(45)9-2/h8-16,19-23H,1-3,17-18,24-25H2,4-7H3.
What are the key properties of [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?
[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 has a molecular weight of 748.78 g/mol, XLogP of 7.68, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160503132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).