[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate

C21H26O2 — CID 73413074

IUPAC[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
SMILESCCC[C@H](c1ccccc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H26O2/c1-5-9-19(16-10-7-6-8-11-16)17-12-14-18(15-13-17)23-20(22)21(2,3)4/h6-8,10-15,19H,5,9H2,1-4H3/t19-/m1/s1
InChIKeyFQAODAJJEBAZRO-LJQANCHMSA-N
MW310.44 g/mol
LogP5.57
Rot. Bonds5

About [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate

[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 73413074) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
PubChem CID73413074
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
SMILESCCC[C@H](c1ccccc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H26O2/c1-5-9-19(16-10-7-6-8-11-16)17-12-14-18(15-13-17)23-20(22)21(2,3)4/h6-8,10-15,19H,5,9H2,1-4H3/t19-/m1/s1
InChIKeyFQAODAJJEBAZRO-LJQANCHMSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-ethyl-2,3-diphenylhexanoate
CID 175011025
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid
CID 155021636
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium
CID 20760557
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate (CID 73413074) is [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate is CCC[C@H](c1ccccc1)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is FQAODAJJEBAZRO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-9-19(16-10-7-6-8-11-16)17-12-14-18(15-13-17)23-20(22)21(2,3)4/h6-8,10-15,19H,5,9H2,1-4H3/t19-/m1/s1.
What are the key properties of [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate?
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 310.44 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 73413074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).