ethane;(2-methoxyphenyl) 2-tert-butylbenzoate

C20H26O3 — CID 118040465

IUPACethane;(2-methoxyphenyl) 2-tert-butylbenzoate
SMILESCC.COc1ccccc1OC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H20O3.C2H6/c1-18(2,3)14-10-6-5-9-13(14)17(19)21-16-12-8-7-11-15(16)20-4;1-2/h5-12H,1-4H3;1-2H3
InChIKeyAALYDKVTYRWTGT-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.24
Rot. Bonds3

About ethane;(2-methoxyphenyl) 2-tert-butylbenzoate

ethane;(2-methoxyphenyl) 2-tert-butylbenzoate (PubChem CID 118040465) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethane;(2-methoxyphenyl) 2-tert-butylbenzoate.

Molecular Properties

Compound Nameethane;(2-methoxyphenyl) 2-tert-butylbenzoate
PubChem CID118040465
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Nameethane;(2-methoxyphenyl) 2-tert-butylbenzoate
SMILESCC.COc1ccccc1OC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H20O3.C2H6/c1-18(2,3)14-10-6-5-9-13(14)17(19)21-16-12-8-7-11-15(16)20-4;1-2/h5-12H,1-4H3;1-2H3
InChIKeyAALYDKVTYRWTGT-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.24
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-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
(2-tert-butylphenyl) benzoate
CID 734595
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
(2-methoxyphenyl) 3-ethyl-2-methylbenzoate
CID 118039827
2,2-bis(2-methoxyphenyl)propanediamide
CID 118221758
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
ethane;methyl 2-methoxybenzoate
CID 178037044
(3R)-3-hydroxy-3-(2-methoxyphenyl)butan-2-one
CID 102236965
prop-2-ynoyl 2-tert-butylbenzoate
CID 175005109
2-O-(2-methoxyphenyl) 5-O-methyl thiophene-2,5-dicarboxylate
CID 87011686
(2-tert-butylphenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 104544982

Frequently Asked Questions

What is the IUPAC name of ethane;(2-methoxyphenyl) 2-tert-butylbenzoate?
The IUPAC name of ethane;(2-methoxyphenyl) 2-tert-butylbenzoate (CID 118040465) is ethane;(2-methoxyphenyl) 2-tert-butylbenzoate.
What is the SMILES notation for ethane;(2-methoxyphenyl) 2-tert-butylbenzoate?
The canonical SMILES for ethane;(2-methoxyphenyl) 2-tert-butylbenzoate is CC.COc1ccccc1OC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of ethane;(2-methoxyphenyl) 2-tert-butylbenzoate?
The InChIKey is AALYDKVTYRWTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3.C2H6/c1-18(2,3)14-10-6-5-9-13(14)17(19)21-16-12-8-7-11-15(16)20-4;1-2/h5-12H,1-4H3;1-2H3.
What are the key properties of ethane;(2-methoxyphenyl) 2-tert-butylbenzoate?
ethane;(2-methoxyphenyl) 2-tert-butylbenzoate has a molecular weight of 314.43 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methoxyphenyl) 2-tert-butylbenzoate is sourced from PubChem (CID 118040465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).