[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate

C21H26O4 — CID 139696533

IUPAC[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
SMILESCCCCOC[C@@H](C)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26O4/c1-3-4-14-23-15-17(2)25-21(22)19-10-12-20(13-11-19)24-16-18-8-6-5-7-9-18/h5-13,17H,3-4,14-16H2,1-2H3/t17-/m1/s1
InChIKeyYOOKKWYNGDVEMH-QGZVFWFLSA-N
MW342.44 g/mol
LogP4.63
Rot. Bonds10

About [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate

[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate (PubChem CID 139696533) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
PubChem CID139696533
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
SMILESCCCCOC[C@@H](C)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26O4/c1-3-4-14-23-15-17(2)25-21(22)19-10-12-20(13-11-19)24-16-18-8-6-5-7-9-18/h5-13,17H,3-4,14-16H2,1-2H3/t17-/m1/s1
InChIKeyYOOKKWYNGDVEMH-QGZVFWFLSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate (CID 139696533) is [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate is CCCCOC[C@@H](C)OC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate?
The InChIKey is YOOKKWYNGDVEMH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26O4/c1-3-4-14-23-15-17(2)25-21(22)19-10-12-20(13-11-19)24-16-18-8-6-5-7-9-18/h5-13,17H,3-4,14-16H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate?
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate has a molecular weight of 342.44 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 139696533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).