(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate

C25H34O3 — CID 102115782

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)C[C@H](C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O3/c1-17(18-12-10-9-11-13-18)14-22(26)28-23-20(24(2,3)4)15-19(27-8)16-21(23)25(5,6)7/h9-13,15-17H,14H2,1-8H3/t17-/m0/s1
InChIKeyYNZSHNDSRXCUPQ-KRWDZBQOSA-N
MW382.54 g/mol
LogP6.39
Rot. Bonds5

About (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate

(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate (PubChem CID 102115782) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
PubChem CID102115782
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)C[C@H](C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O3/c1-17(18-12-10-9-11-13-18)14-22(26)28-23-20(24(2,3)4)15-19(27-8)16-21(23)25(5,6)7/h9-13,15-17H,14H2,1-8H3/t17-/m0/s1
InChIKeyYNZSHNDSRXCUPQ-KRWDZBQOSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 10873887
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
CID 10983310
(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
CID 135368910
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate
CID 11048948
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
(3S)-N-(3,5-dimethoxyphenyl)-3-phenylbutanamide
CID 8005275
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
CID 15268806
(3-carbamoylphenyl) 3-phenylbutanoate
CID 87014037
ethenyl (3R)-3-phenylbutanoate
CID 10487918
2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
CID 160511208
[2-(3-methoxyanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227947

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate (CID 102115782) is (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate is COc1cc(C(C)(C)C)c(OC(=O)C[C@H](C)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate?
The InChIKey is YNZSHNDSRXCUPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H34O3/c1-17(18-12-10-9-11-13-18)14-22(26)28-23-20(24(2,3)4)15-19(27-8)16-21(23)25(5,6)7/h9-13,15-17H,14H2,1-8H3/t17-/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate?
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate has a molecular weight of 382.54 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate is sourced from PubChem (CID 102115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).