[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate

C36H36O8 — CID 76808693

IUPAC[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC2CCCCC2OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C36H36O8/c1-39-33-21-27(17-19-29(33)41-23-25-11-5-3-6-12-25)35(37)43-31-15-9-10-16-32(31)44-36(38)28-18-20-30(34(22-28)40-2)42-24-26-13-7-4-8-14-26/h3-8,11-14,17-22,31-32H,9-10,15-16,23-24H2,1-2H3
InChIKeySGRNHAKPOVCQSQ-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.19
Rot. Bonds12

About [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate

[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 76808693) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID76808693
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC2CCCCC2OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C36H36O8/c1-39-33-21-27(17-19-29(33)41-23-25-11-5-3-6-12-25)35(37)43-31-15-9-10-16-32(31)44-36(38)28-18-20-30(34(22-28)40-2)42-24-26-13-7-4-8-14-26/h3-8,11-14,17-22,31-32H,9-10,15-16,23-24H2,1-2H3
InChIKeySGRNHAKPOVCQSQ-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 [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate with MolForge

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Related Compounds

[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 58512760
[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 2411721
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[(1S,2S)-2-methoxycarbonylcyclohexyl] 4-ethoxy-3-methoxybenzoate
CID 97332536
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
N-(cyclopropylmethyl)-3-methoxy-4-phenylmethoxybenzamide
CID 34822397
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate (CID 76808693) is [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OC2CCCCC2OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is SGRNHAKPOVCQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O8/c1-39-33-21-27(17-19-29(33)41-23-25-11-5-3-6-12-25)35(37)43-31-15-9-10-16-32(31)44-36(38)28-18-20-30(34(22-28)40-2)42-24-26-13-7-4-8-14-26/h3-8,11-14,17-22,31-32H,9-10,15-16,23-24H2,1-2H3.
What are the key properties of [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate?
[2-(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 [2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 76808693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).