[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate

C40H43NO9 — CID 126564418

IUPAC[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(-c2ccc(OC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C40H43NO9/c1-25(2)36(43)47-20-18-41(19-21-48-37(44)26(3)4)35(42)32-23-30(28-10-14-33(15-11-28)49-38(45)27(5)6)22-31(24-32)29-12-16-34(17-13-29)50-39(46)40(7,8)9/h10-17,22-24H,1,3,5,18-21H2,2,4,6-9H3
InChIKeyZLXYJALMCKSZJR-UHFFFAOYSA-N
MW681.78 g/mol
LogP7.13
Rot. Bonds14

About [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 126564418) has the molecular formula C40H43NO9 and a molecular weight of 681.78 g/mol. Its IUPAC name is [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID126564418
Molecular FormulaC40H43NO9
Molecular Weight681.78 g/mol
Exact Mass681.29
IUPAC Name[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(-c2ccc(OC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C40H43NO9/c1-25(2)36(43)47-20-18-41(19-21-48-37(44)26(3)4)35(42)32-23-30(28-10-14-33(15-11-28)49-38(45)27(5)6)22-31(24-32)29-12-16-34(17-13-29)50-39(46)40(7,8)9/h10-17,22-24H,1,3,5,18-21H2,2,4,6-9H3
InChIKeyZLXYJALMCKSZJR-UHFFFAOYSA-N
XLogP7.13
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
CID 174246226
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 146513219
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 163793729

Frequently Asked Questions

What is the IUPAC name of [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate (CID 126564418) is [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)C(=O)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(-c2ccc(OC(=O)C(C)(C)C)cc2)c1.
What is the InChIKey of [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is ZLXYJALMCKSZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO9/c1-25(2)36(43)47-20-18-41(19-21-48-37(44)26(3)4)35(42)32-23-30(28-10-14-33(15-11-28)49-38(45)27(5)6)22-31(24-32)29-12-16-34(17-13-29)50-39(46)40(7,8)9/h10-17,22-24H,1,3,5,18-21H2,2,4,6-9H3.
What are the key properties of [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
[4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 681.78 g/mol, XLogP of 7.13, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[bis[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 126564418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).