(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate

C21H26O2 — CID 4073405

IUPAC(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1ccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c(C)c1
InChIInChI=1S/C21H26O2/c1-14(2)12-18-7-9-19(10-8-18)17(5)21(22)23-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3
InChIKeyFYWFHACEWUBVLH-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.21
Rot. Bonds5

About (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate

(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 4073405) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID4073405
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCc1ccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c(C)c1
InChIInChI=1S/C21H26O2/c1-14(2)12-18-7-9-19(10-8-18)17(5)21(22)23-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3
InChIKeyFYWFHACEWUBVLH-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 122589315
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
(2R)-N-(2,4-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228302
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
CID 105344783
N-(2,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 4681901
(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141062878
3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
(2,4-dimethylphenyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 89128188
(2R)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228330
(2S)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228329

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate (CID 4073405) is (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate is Cc1ccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is FYWFHACEWUBVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-14(2)12-18-7-9-19(10-8-18)17(5)21(22)23-20-11-6-15(3)13-16(20)4/h6-11,13-14,17H,12H2,1-5H3.
What are the key properties of (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 310.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 4073405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).