[4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate

C36H36O6 — CID 59324348

IUPAC[4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate
SMILESCOc1ccc(C2(c3ccc(OC(=O)OCC4CCC(COC(C)=O)CC4)cc3)Cc3cccc4cccc2c34)cc1
InChIInChI=1S/C36H36O6/c1-24(37)40-22-25-9-11-26(12-10-25)23-41-35(38)42-32-19-15-30(16-20-32)36(29-13-17-31(39-2)18-14-29)21-28-7-3-5-27-6-4-8-33(36)34(27)28/h3-8,13-20,25-26H,9-12,21-23H2,1-2H3
InChIKeyUINGWYAUXJTQLM-UHFFFAOYSA-N
MW564.68 g/mol
LogP7.62
Rot. Bonds8

About [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate

[4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate (PubChem CID 59324348) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate
PubChem CID59324348
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name[4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate
SMILESCOc1ccc(C2(c3ccc(OC(=O)OCC4CCC(COC(C)=O)CC4)cc3)Cc3cccc4cccc2c34)cc1
InChIInChI=1S/C36H36O6/c1-24(37)40-22-25-9-11-26(12-10-25)23-41-35(38)42-32-19-15-30(16-20-32)36(29-13-17-31(39-2)18-14-29)21-28-7-3-5-27-6-4-8-33(36)34(27)28/h3-8,13-20,25-26H,9-12,21-23H2,1-2H3
InChIKeyUINGWYAUXJTQLM-UHFFFAOYSA-N
XLogP7.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[9-(1-methoxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] [4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenyl] carbonate
CID 59324349
2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-2H-acenaphthylen-1-yl]phenoxy]ethyl prop-2-enoate
CID 144703981
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane
CID 172796881
cyclobutylmethyl phenyl carbonate
CID 67717411
cyclopropylmethyl acetate
CID 538333
1,2-bis(4-methoxyphenyl)acenaphthylene-1,2-diol
CID 72802652
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate
CID 54509211
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
CID 23403218
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
1-methoxy-4-[1-(4-methoxyphenyl)-2-methylidenecyclopropyl]benzene
CID 13355231

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate?
The IUPAC name of [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate (CID 59324348) is [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate.
What is the SMILES notation for [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate?
The canonical SMILES for [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate is COc1ccc(C2(c3ccc(OC(=O)OCC4CCC(COC(C)=O)CC4)cc3)Cc3cccc4cccc2c34)cc1.
What is the InChIKey of [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate?
The InChIKey is UINGWYAUXJTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O6/c1-24(37)40-22-25-9-11-26(12-10-25)23-41-35(38)42-32-19-15-30(16-20-32)36(29-13-17-31(39-2)18-14-29)21-28-7-3-5-27-6-4-8-33(36)34(27)28/h3-8,13-20,25-26H,9-12,21-23H2,1-2H3.
What are the key properties of [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate?
[4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate has a molecular weight of 564.68 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-(4-methoxyphenyl)-2H-acenaphthylen-1-yl]phenoxy]carbonyloxymethyl]cyclohexyl]methyl acetate is sourced from PubChem (CID 59324348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).