(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate

C22H30N2O3 — CID 21320011

IUPAC(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate
SMILESCC(C)(C)C(OC(=O)C1CCCCC1)C(Oc1ccccc1)n1ccnc1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)19(27-21(25)17-10-6-4-7-11-17)20(24-15-14-23-16-24)26-18-12-8-5-9-13-18/h5,8-9,12-17,19-20H,4,6-7,10-11H2,1-3H3
InChIKeyRAQGTAJJOMKDAY-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.00
Rot. Bonds6

About (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate

(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate (PubChem CID 21320011) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate
PubChem CID21320011
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate
SMILESCC(C)(C)C(OC(=O)C1CCCCC1)C(Oc1ccccc1)n1ccnc1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)19(27-21(25)17-10-6-4-7-11-17)20(24-15-14-23-16-24)26-18-12-8-5-9-13-18/h5,8-9,12-17,19-20H,4,6-7,10-11H2,1-3H3
InChIKeyRAQGTAJJOMKDAY-UHFFFAOYSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
CID 21320017
[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
CID 21320024
[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate
CID 21320016
[1-(3,4-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320013
[1-(4-chloro-3,5-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320036
N-cyclohexyl-4-[imidazol-1-yl(phenoxy)methyl]cyclohexan-1-amine
CID 91334232
[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
CID 54260124
4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide
CID 70600206
benzhydryl cyclohexanecarboxylate
CID 11254888
hydron;phenyl cycloheptanecarboxylate
CID 174768034
pyridin-3-yl cyclohexanecarboxylate
CID 151250371
1-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl cyclohexanecarboxylate
CID 166035459

Frequently Asked Questions

What is the IUPAC name of (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate?
The IUPAC name of (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate (CID 21320011) is (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate.
What is the SMILES notation for (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate?
The canonical SMILES for (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate is CC(C)(C)C(OC(=O)C1CCCCC1)C(Oc1ccccc1)n1ccnc1.
What is the InChIKey of (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate?
The InChIKey is RAQGTAJJOMKDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-22(2,3)19(27-21(25)17-10-6-4-7-11-17)20(24-15-14-23-16-24)26-18-12-8-5-9-13-18/h5,8-9,12-17,19-20H,4,6-7,10-11H2,1-3H3.
What are the key properties of (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate?
(1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate has a molecular weight of 370.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-yl) cyclohexanecarboxylate is sourced from PubChem (CID 21320011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).