(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

C22H26O4 — CID 2072458

IUPAC(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCC(=O)c1ccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C22H26O4/c1-15(2)21-12-11-20(14-16(21)3)25-13-5-6-22(24)26-19-9-7-18(8-10-19)17(4)23/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyDNGBDTPWLPABDZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.09
Rot. Bonds8

About (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (PubChem CID 2072458) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
PubChem CID2072458
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCC(=O)c1ccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C22H26O4/c1-15(2)21-12-11-20(14-16(21)3)25-13-5-6-22(24)26-19-9-7-18(8-10-19)17(4)23/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyDNGBDTPWLPABDZ-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072421
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416
(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
(4-acetylphenyl) hexanoate
CID 12627444
1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709250

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (CID 2072458) is (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is CC(=O)c1ccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The InChIKey is DNGBDTPWLPABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-15(2)21-12-11-20(14-16(21)3)25-13-5-6-22(24)26-19-9-7-18(8-10-19)17(4)23/h7-12,14-15H,5-6,13H2,1-4H3.
What are the key properties of (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate has a molecular weight of 354.45 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 2072458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).