(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate

C23H30O3 — CID 2072155

IUPAC(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H30O3/c1-6-23(4,5)19-10-13-20(14-11-19)25-15-7-8-22(24)26-21-12-9-17(2)18(3)16-21/h9-14,16H,6-8,15H2,1-5H3
InChIKeyVWXBFFULDZEIHN-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.76
Rot. Bonds8

About (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate

(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate (PubChem CID 2072155) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
PubChem CID2072155
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H30O3/c1-6-23(4,5)19-10-13-20(14-11-19)25-15-7-8-22(24)26-21-12-9-17(2)18(3)16-21/h9-14,16H,6-8,15H2,1-5H3
InChIKeyVWXBFFULDZEIHN-UHFFFAOYSA-N
XLogP5.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072172
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072193
(3,4-dimethylphenyl) octanoate
CID 91711444
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
hydrazinyl 3-[4-(2-methylbutan-2-yl)phenoxy]propanoate
CID 66336904
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287
ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 19237117
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide
CID 19237087

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The IUPAC name of (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate (CID 2072155) is (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate is CCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The InChIKey is VWXBFFULDZEIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-6-23(4,5)19-10-13-20(14-11-19)25-15-7-8-22(24)26-21-12-9-17(2)18(3)16-21/h9-14,16H,6-8,15H2,1-5H3.
What are the key properties of (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate has a molecular weight of 354.49 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate is sourced from PubChem (CID 2072155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).