(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate

C20H22Cl2O3 — CID 19184255

IUPAC(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
SMILESCC(C)(C)c1ccccc1OC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2O3/c1-20(2,3)15-7-4-5-8-17(15)25-19(23)9-6-12-24-18-11-10-14(21)13-16(18)22/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3
InChIKeyFQIBGSMJSVDQEX-UHFFFAOYSA-N
MW381.30 g/mol
LogP6.06
Rot. Bonds6

About (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate

(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 19184255) has the molecular formula C20H22Cl2O3 and a molecular weight of 381.30 g/mol. Its IUPAC name is (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
PubChem CID19184255
Molecular FormulaC20H22Cl2O3
Molecular Weight381.30 g/mol
Exact Mass380.09
IUPAC Name(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
SMILESCC(C)(C)c1ccccc1OC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2O3/c1-20(2,3)15-7-4-5-8-17(15)25-19(23)9-6-12-24-18-11-10-14(21)13-16(18)22/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3
InChIKeyFQIBGSMJSVDQEX-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 56.06
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

bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
5-(2-tert-butylphenoxy)pentan-2-one
CID 43793545
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 135748892
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
CID 84559146
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735
N,N-di(butan-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4181980
6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione
CID 59520440
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 25365035

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate (CID 19184255) is (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate is CC(C)(C)c1ccccc1OC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is FQIBGSMJSVDQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O3/c1-20(2,3)15-7-4-5-8-17(15)25-19(23)9-6-12-24-18-11-10-14(21)13-16(18)22/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3.
What are the key properties of (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate?
(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 381.30 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 19184255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).