[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C36H40O5 — CID 146668096

IUPAC[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1-c1ccc(C2CCC(CCC)CC2)cc1
InChIInChI=1S/C36H40O5/c1-6-7-26-8-10-27(11-9-26)28-12-14-30(15-13-28)33-22-31(18-21-34(33)41-35(37)24(2)3)29-16-19-32(20-17-29)40-36(38)25(4)23-39-5/h12-22,26-27H,2,4,6-11,23H2,1,3,5H3
InChIKeyXXMPWIRWTUMWRZ-UHFFFAOYSA-N
MW552.71 g/mol
LogP8.68
Rot. Bonds11

About [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668096) has the molecular formula C36H40O5 and a molecular weight of 552.71 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID146668096
Molecular FormulaC36H40O5
Molecular Weight552.71 g/mol
Exact Mass552.29
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1-c1ccc(C2CCC(CCC)CC2)cc1
InChIInChI=1S/C36H40O5/c1-6-7-26-8-10-27(11-9-26)28-12-14-30(15-13-28)33-22-31(18-21-34(33)41-35(37)24(2)3)29-16-19-32(20-17-29)40-36(38)25(4)23-39-5/h12-22,26-27H,2,4,6-11,23H2,1,3,5H3
InChIKeyXXMPWIRWTUMWRZ-UHFFFAOYSA-N
XLogP8.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668965
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate
CID 146668874
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668957
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668110
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
[2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 146667990
[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668717

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146668096) is [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1-c1ccc(C2CCC(CCC)CC2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is XXMPWIRWTUMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O5/c1-6-7-26-8-10-27(11-9-26)28-12-14-30(15-13-28)33-22-31(18-21-34(33)41-35(37)24(2)3)29-16-19-32(20-17-29)40-36(38)25(4)23-39-5/h12-22,26-27H,2,4,6-11,23H2,1,3,5H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 552.71 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).