[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C34H36O5 — CID 146668025

IUPAC[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(-c3ccc(C4CCC(CCC)CC4)cc3)c2)cc1
InChIInChI=1S/C34H36O5/c1-4-6-24-7-9-25(10-8-24)26-11-13-28(14-12-26)31-21-29(17-20-32(31)39-34(37)23(3)22-35)27-15-18-30(19-16-27)38-33(36)5-2/h5,11-21,24-25,35H,2-4,6-10,22H2,1H3
InChIKeyFJIOVGXGEJQGPM-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.64
Rot. Bonds10

About [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146668025) has the molecular formula C34H36O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID146668025
Molecular FormulaC34H36O5
Molecular Weight524.66 g/mol
Exact Mass524.26
IUPAC Name[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(-c3ccc(C4CCC(CCC)CC4)cc3)c2)cc1
InChIInChI=1S/C34H36O5/c1-4-6-24-7-9-25(10-8-24)26-11-13-28(14-12-26)31-21-29(17-20-32(31)39-34(37)23(3)22-35)27-15-18-30(19-16-27)38-33(36)5-2/h5,11-21,24-25,35H,2-4,6-10,22H2,1H3
InChIKeyFJIOVGXGEJQGPM-UHFFFAOYSA-N
XLogP7.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.64
H-Bond Donors ≤ 51
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-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668096
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 135164114
[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667925
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135164178
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669112
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924

Frequently Asked Questions

What is the IUPAC name of [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 146668025) is [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(-c3ccc(C4CCC(CCC)CC4)cc3)c2)cc1.
What is the InChIKey of [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FJIOVGXGEJQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O5/c1-4-6-24-7-9-25(10-8-24)26-11-13-28(14-12-26)31-21-29(17-20-32(31)39-34(37)23(3)22-35)27-15-18-30(19-16-27)38-33(36)5-2/h5,11-21,24-25,35H,2-4,6-10,22H2,1H3.
What are the key properties of [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 524.66 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146668025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).