[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate

C36H36O8 — CID 58512760

IUPAC[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC2CCCC(OC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2)ccc1OCc1ccccc1
InChIInChI=1S/C36H36O8/c1-39-33-20-27(16-18-31(33)41-23-25-10-5-3-6-11-25)35(37)43-29-14-9-15-30(22-29)44-36(38)28-17-19-32(34(21-28)40-2)42-24-26-12-7-4-8-13-26/h3-8,10-13,16-21,29-30H,9,14-15,22-24H2,1-2H3
InChIKeyUTTNYPAVCAZOII-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.19
Rot. Bonds12

About [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate

[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 58512760) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID58512760
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC2CCCC(OC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2)ccc1OCc1ccccc1
InChIInChI=1S/C36H36O8/c1-39-33-20-27(16-18-31(33)41-23-25-10-5-3-6-11-25)35(37)43-29-14-9-15-30(22-29)44-36(38)28-17-19-32(34(21-28)40-2)42-24-26-12-7-4-8-13-26/h3-8,10-13,16-21,29-30H,9,14-15,22-24H2,1-2H3
InChIKeyUTTNYPAVCAZOII-UHFFFAOYSA-N
XLogP7.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate with MolForge

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Related Compounds

[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 2411721
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
N-(cyclopropylmethyl)-3-methoxy-4-phenylmethoxybenzamide
CID 34822397
cyclopentyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123112
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855368
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate (CID 58512760) is [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OC2CCCC(OC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2)ccc1OCc1ccccc1.
What is the InChIKey of [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is UTTNYPAVCAZOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O8/c1-39-33-20-27(16-18-31(33)41-23-25-10-5-3-6-11-25)35(37)43-29-14-9-15-30(22-29)44-36(38)28-17-19-32(34(21-28)40-2)42-24-26-12-7-4-8-13-26/h3-8,10-13,16-21,29-30H,9,14-15,22-24H2,1-2H3.
What are the key properties of [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 596.68 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 58512760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).