[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate

C39H46O6 — CID 146668883

IUPAC[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(C3CCC(OC(=O)C(=C)COC)CC3)cc2)c(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C39H46O6/c1-6-7-8-9-29-10-12-33(13-11-29)37-24-35(45-39(41)28(3)26-43-5)22-23-36(37)32-16-14-30(15-17-32)31-18-20-34(21-19-31)44-38(40)27(2)25-42-4/h10-17,22-24,31,34H,2-3,6-9,18-21,25-26H2,1,4-5H3
InChIKeyZRIVZIYKXGHOKS-UHFFFAOYSA-N
MW610.79 g/mol
LogP8.63
Rot. Bonds15

About [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668883) has the molecular formula C39H46O6 and a molecular weight of 610.79 g/mol. Its IUPAC name is [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID146668883
Molecular FormulaC39H46O6
Molecular Weight610.79 g/mol
Exact Mass610.33
IUPAC Name[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(C3CCC(OC(=O)C(=C)COC)CC3)cc2)c(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C39H46O6/c1-6-7-8-9-29-10-12-33(13-11-29)37-24-35(45-39(41)28(3)26-43-5)22-23-36(37)32-16-14-30(15-17-32)31-18-20-34(21-19-31)44-38(40)27(2)25-42-4/h10-17,22-24,31,34H,2-3,6-9,18-21,25-26H2,1,4-5H3
InChIKeyZRIVZIYKXGHOKS-UHFFFAOYSA-N
XLogP8.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669097
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
[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-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 138698991
[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-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668096
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668868
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
CID 146668748
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate (CID 146668883) is [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(C3CCC(OC(=O)C(=C)COC)CC3)cc2)c(-c2ccc(CCCCC)cc2)c1.
What is the InChIKey of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is ZRIVZIYKXGHOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O6/c1-6-7-8-9-29-10-12-33(13-11-29)37-24-35(45-39(41)28(3)26-43-5)22-23-36(37)32-16-14-30(15-17-32)31-18-20-34(21-19-31)44-38(40)27(2)25-42-4/h10-17,22-24,31,34H,2-3,6-9,18-21,25-26H2,1,4-5H3.
What are the key properties of [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate?
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 610.79 g/mol, XLogP of 8.63, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).