[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate

C24H30O4 — CID 70558271

IUPAC[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate
SMILESCC(C)C(OC1CCCCC1)C(=O)OC(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O4/c1-18(2)22(26-20-14-8-4-9-15-20)23(25)28-24(19-12-6-3-7-13-19)27-21-16-10-5-11-17-21/h3,5-7,10-13,16-18,20,22,24H,4,8-9,14-15H2,1-2H3
InChIKeyRKCZHUZGUZXLNP-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.68
Rot. Bonds8

About [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate

[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate (PubChem CID 70558271) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate.

Molecular Properties

Compound Name[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate
PubChem CID70558271
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate
SMILESCC(C)C(OC1CCCCC1)C(=O)OC(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O4/c1-18(2)22(26-20-14-8-4-9-15-20)23(25)28-24(19-12-6-3-7-13-19)27-21-16-10-5-11-17-21/h3,5-7,10-13,16-18,20,22,24H,4,8-9,14-15H2,1-2H3
InChIKeyRKCZHUZGUZXLNP-UHFFFAOYSA-N
XLogP5.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
2-cyclohexyloxy-2-phenylacetic acid
CID 43424351
[cyclopentyloxy(methoxy)methyl]benzene
CID 54296518
1-cyclohexyloxy-1-phenylpropan-2-amine
CID 55017556
(2R)-2-(2-cycloheptyloxypropanoylamino)-2-phenylacetic acid
CID 119367577
cyclohexyl 2-(4-phenylphenoxy)propanoate
CID 23961617
dicyclohexyl 2-phenylpropanedioate
CID 130210180
butan-2-yl 3-methyl-2-phenoxybutanoate
CID 166438385
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
CID 137444928
(2R,3R)-2,3-dicyclohexyloxybutanedioic acid
CID 90149743
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163

Frequently Asked Questions

What is the IUPAC name of [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate?
The IUPAC name of [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate (CID 70558271) is [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate.
What is the SMILES notation for [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate?
The canonical SMILES for [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate is CC(C)C(OC1CCCCC1)C(=O)OC(Oc1ccccc1)c1ccccc1.
What is the InChIKey of [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate?
The InChIKey is RKCZHUZGUZXLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-18(2)22(26-20-14-8-4-9-15-20)23(25)28-24(19-12-6-3-7-13-19)27-21-16-10-5-11-17-21/h3,5-7,10-13,16-18,20,22,24H,4,8-9,14-15H2,1-2H3.
What are the key properties of [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate?
[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate has a molecular weight of 382.50 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate is sourced from PubChem (CID 70558271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).