2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate

C46H58O7 — CID 146668957

IUPAC2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OCCOC(=O)C(=C)COC)cc3)cc2C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C46H58O7/c1-6-7-34-8-10-35(11-9-34)36-12-14-39(15-13-36)44-30-40(37-16-21-41(22-17-37)51-27-29-53-46(48)33(4)31-49-5)20-25-43(44)38-18-23-42(24-19-38)50-26-28-52-45(47)32(2)3/h16-25,30,34-36,39H,2,4,6-15,26-29,31H2,1,3,5H3
InChIKeyTXLFUNPOMLBJJH-UHFFFAOYSA-N
MW722.96 g/mol
LogP10.52
Rot. Bonds18

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

2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668957) has the molecular formula C46H58O7 and a molecular weight of 722.96 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
PubChem CID146668957
Molecular FormulaC46H58O7
Molecular Weight722.96 g/mol
Exact Mass722.42
IUPAC Name2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OCCOC(=O)C(=C)COC)cc3)cc2C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C46H58O7/c1-6-7-34-8-10-35(11-9-34)36-12-14-39(15-13-36)44-30-40(37-16-21-41(22-17-37)51-27-29-53-46(48)33(4)31-49-5)20-25-43(44)38-18-23-42(24-19-38)50-26-28-52-45(47)32(2)3/h16-25,30,34-36,39H,2,4,6-15,26-29,31H2,1,3,5H3
InChIKeyTXLFUNPOMLBJJH-UHFFFAOYSA-N
XLogP10.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668927
[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668868
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
3-[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
CID 146668073
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]-3-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668979
2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668879
[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668096
[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-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146668872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of 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) is 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OCCOC(=O)C(=C)COC)cc3)cc2C2CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The InChIKey is TXLFUNPOMLBJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O7/c1-6-7-34-8-10-35(11-9-34)36-12-14-39(15-13-36)44-30-40(37-16-21-41(22-17-37)51-27-29-53-46(48)33(4)31-49-5)20-25-43(44)38-18-23-42(24-19-38)50-26-28-52-45(47)32(2)3/h16-25,30,34-36,39H,2,4,6-15,26-29,31H2,1,3,5H3.
What are the key properties of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 722.96 g/mol, XLogP of 10.52, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).