[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C42H40O7 — CID 130280939

IUPAC[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CC(=O)C(C)(C)C)cc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)c1
InChIInChI=1S/C42H40O7/c1-25(2)39(44)47-35-21-28(22-38(43)42(7,8)9)20-34(23-35)32-16-12-30(13-17-32)29-10-14-31(15-11-29)33-18-19-36(48-40(45)26(3)4)37(24-33)49-41(46)27(5)6/h10-21,23-24H,1,3,5,22H2,2,4,6-9H3
InChIKeySAXZVQLUJOBEOW-UHFFFAOYSA-N
MW656.77 g/mol
LogP9.29
Rot. Bonds11

About [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 130280939) has the molecular formula C42H40O7 and a molecular weight of 656.77 g/mol. Its IUPAC name is [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID130280939
Molecular FormulaC42H40O7
Molecular Weight656.77 g/mol
Exact Mass656.28
IUPAC Name[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CC(=O)C(C)(C)C)cc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)c1
InChIInChI=1S/C42H40O7/c1-25(2)39(44)47-35-21-28(22-38(43)42(7,8)9)20-34(23-35)32-16-12-30(13-17-32)29-10-14-31(15-11-29)33-18-19-36(48-40(45)26(3)4)37(24-33)49-41(46)27(5)6/h10-21,23-24H,1,3,5,22H2,2,4,6-9H3
InChIKeySAXZVQLUJOBEOW-UHFFFAOYSA-N
XLogP9.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 118369282
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 130280939) is [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(CC(=O)C(C)(C)C)cc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)c1.
What is the InChIKey of [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is SAXZVQLUJOBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O7/c1-25(2)39(44)47-35-21-28(22-38(43)42(7,8)9)20-34(23-35)32-16-12-30(13-17-32)29-10-14-31(15-11-29)33-18-19-36(48-40(45)26(3)4)37(24-33)49-41(46)27(5)6/h10-21,23-24H,1,3,5,22H2,2,4,6-9H3.
What are the key properties of [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 656.77 g/mol, XLogP of 9.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130280939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).