benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate

C24H30O5 — CID 126658684

IUPACbenzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
SMILESCOc1ccc(CCO[C@@H]2CCCCC2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H30O5/c1-26-22-13-12-18(16-23(22)27-2)14-15-28-21-11-7-6-10-20(21)24(25)29-17-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,20-21H,6-7,10-11,14-15,17H2,1-2H3/t20?,21-/m1/s1
InChIKeyNTASHYISWSGBDI-BPGUCPLFSA-N
MW398.50 g/mol
LogP4.57
Rot. Bonds9

About benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate

benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate (PubChem CID 126658684) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
PubChem CID126658684
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Namebenzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
SMILESCOc1ccc(CCO[C@@H]2CCCCC2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H30O5/c1-26-22-13-12-18(16-23(22)27-2)14-15-28-21-11-7-6-10-20(21)24(25)29-17-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,20-21H,6-7,10-11,14-15,17H2,1-2H3/t20?,21-/m1/s1
InChIKeyNTASHYISWSGBDI-BPGUCPLFSA-N
XLogP4.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
CID 68603153
(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
CID 67478147
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
CID 159931128
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate (CID 126658684) is benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate is COc1ccc(CCO[C@@H]2CCCCC2C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate?
The InChIKey is NTASHYISWSGBDI-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H30O5/c1-26-22-13-12-18(16-23(22)27-2)14-15-28-21-11-7-6-10-20(21)24(25)29-17-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,20-21H,6-7,10-11,14-15,17H2,1-2H3/t20?,21-/m1/s1.
What are the key properties of benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate?
benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 126658684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).