(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate

C20H24O3 — CID 135368910

IUPAC(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
SMILESCOc1ccc(OC(=O)C(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24O3/c1-14(15-9-7-6-8-10-15)19(21)23-18-12-11-16(22-5)13-17(18)20(2,3)4/h6-14H,1-5H3
InChIKeyVAGHUXTYZDCPSD-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.70
Rot. Bonds4

About (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate

(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate (PubChem CID 135368910) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
PubChem CID135368910
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
SMILESCOc1ccc(OC(=O)C(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24O3/c1-14(15-9-7-6-8-10-15)19(21)23-18-12-11-16(22-5)13-17(18)20(2,3)4/h6-14H,1-5H3
InChIKeyVAGHUXTYZDCPSD-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.70
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

bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
(2-tert-butylphenyl) (2R)-2-(2-methoxyphenyl)propanoate
CID 134922138
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
CID 135369091
(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 10873887
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
2-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]propanoic acid
CID 16642065
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086
2-tert-butyl-1-methoxy-4-propan-2-yloxybenzene
CID 13056323

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate?
The IUPAC name of (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate (CID 135368910) is (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate.
What is the SMILES notation for (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate?
The canonical SMILES for (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate is COc1ccc(OC(=O)C(C)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate?
The InChIKey is VAGHUXTYZDCPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-14(15-9-7-6-8-10-15)19(21)23-18-12-11-16(22-5)13-17(18)20(2,3)4/h6-14H,1-5H3.
What are the key properties of (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate?
(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate has a molecular weight of 312.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate is sourced from PubChem (CID 135368910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).