1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene

C21H26O3 — CID 18955609

IUPAC1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene
SMILESCOC1(OC)CCCC(c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C21H26O3/c1-22-21(23-2)13-7-11-19(15-21)18-10-6-12-20(14-18)24-16-17-8-4-3-5-9-17/h3-6,8-10,12,14,19H,7,11,13,15-16H2,1-2H3
InChIKeyYQYSGHAIKDOFSX-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.91
Rot. Bonds6

About 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene

1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene (PubChem CID 18955609) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene
PubChem CID18955609
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene
SMILESCOC1(OC)CCCC(c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C21H26O3/c1-22-21(23-2)13-7-11-19(15-21)18-10-6-12-20(14-18)24-16-17-8-4-3-5-9-17/h3-6,8-10,12,14,19H,7,11,13,15-16H2,1-2H3
InChIKeyYQYSGHAIKDOFSX-UHFFFAOYSA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylcyclohexyl)-3-phenylmethoxybenzene
CID 174634961
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
N,N-dimethyl-2-[3-(3-phenylmethoxyphenyl)cyclobutyl]oxyethanamine
CID 173168921
3-(3-phenylmethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134611920
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3350776
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7773518
2-methyl-4-[3-(naphthalen-2-ylmethoxy)phenyl]oxan-2-ol
CID 70356366
(4R)-7,7-dimethyl-4-(3-phenylmethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7860441
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene?
The IUPAC name of 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene (CID 18955609) is 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene.
What is the SMILES notation for 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene?
The canonical SMILES for 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene is COC1(OC)CCCC(c2cccc(OCc3ccccc3)c2)C1.
What is the InChIKey of 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene?
The InChIKey is YQYSGHAIKDOFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-22-21(23-2)13-7-11-19(15-21)18-10-6-12-20(14-18)24-16-17-8-4-3-5-9-17/h3-6,8-10,12,14,19H,7,11,13,15-16H2,1-2H3.
What are the key properties of 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene?
1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene has a molecular weight of 326.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxycyclohexyl)-3-phenylmethoxybenzene is sourced from PubChem (CID 18955609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).