(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate

C24H30O5 — CID 71073645

IUPAC(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
SMILESCCC(C)c1ccc(COC(=O)c2ccccc2OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30O5/c1-6-17(2)19-13-11-18(12-14-19)15-28-23(26)20-9-7-8-10-21(20)27-16-22(25)29-24(3,4)5/h7-14,17H,6,15-16H2,1-5H3
InChIKeyLETOFTFNICOMQS-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.28
Rot. Bonds8

About (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate

(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate (PubChem CID 71073645) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
PubChem CID71073645
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
SMILESCCC(C)c1ccc(COC(=O)c2ccccc2OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30O5/c1-6-17(2)19-13-11-18(12-14-19)15-28-23(26)20-9-7-8-10-21(20)27-16-22(25)29-24(3,4)5/h7-14,17H,6,15-16H2,1-5H3
InChIKeyLETOFTFNICOMQS-UHFFFAOYSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate
CID 158933022
ethyl 2-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7695014
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
methyl 2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 139606932
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844626
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate (CID 71073645) is (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate is CCC(C)c1ccc(COC(=O)c2ccccc2OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
The InChIKey is LETOFTFNICOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-6-17(2)19-13-11-18(12-14-19)15-28-23(26)20-9-7-8-10-21(20)27-16-22(25)29-24(3,4)5/h7-14,17H,6,15-16H2,1-5H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate has a molecular weight of 398.50 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate is sourced from PubChem (CID 71073645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).