(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate

C26H28O2 — CID 141338319

IUPAC(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
SMILESCc1ccc(C(C)C)cc1OC(=O)C[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O2/c1-19(2)23-15-14-20(3)25(17-23)28-26(27)18-24(22-12-8-5-9-13-22)16-21-10-6-4-7-11-21/h4-15,17,19,24H,16,18H2,1-3H3/t24-/m1/s1
InChIKeyVREAHUYJALTOKV-XMMPIXPASA-N
MW372.51 g/mol
LogP6.44
Rot. Bonds7

About (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate

(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate (PubChem CID 141338319) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
PubChem CID141338319
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
SMILESCc1ccc(C(C)C)cc1OC(=O)C[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O2/c1-19(2)23-15-14-20(3)25(17-23)28-26(27)18-24(22-12-8-5-9-13-22)16-21-10-6-4-7-11-21/h4-15,17,19,24H,16,18H2,1-3H3/t24-/m1/s1
InChIKeyVREAHUYJALTOKV-XMMPIXPASA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.44
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

(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
2-phenyl-1-(3-propan-2-ylphenyl)ethanol
CID 59798288
1-methyl-2-(phenylmethoxymethoxy)-4-propan-2-ylbenzene
CID 102940832
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate
CID 5076051
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
CID 177377379
N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 55663482
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate (CID 141338319) is (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate is Cc1ccc(C(C)C)cc1OC(=O)C[C@@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate?
The InChIKey is VREAHUYJALTOKV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28O2/c1-19(2)23-15-14-20(3)25(17-23)28-26(27)18-24(22-12-8-5-9-13-22)16-21-10-6-4-7-11-21/h4-15,17,19,24H,16,18H2,1-3H3/t24-/m1/s1.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate?
(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate has a molecular weight of 372.51 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate is sourced from PubChem (CID 141338319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).