(4-propoxycarbonylphenyl) 4-tert-butylbenzoate

C21H24O4 — CID 4941842

IUPAC(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24O4/c1-5-14-24-19(22)15-8-12-18(13-9-15)25-20(23)16-6-10-17(11-7-16)21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyGPQXEKYRQRYKJQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.77
Rot. Bonds5

About (4-propoxycarbonylphenyl) 4-tert-butylbenzoate

(4-propoxycarbonylphenyl) 4-tert-butylbenzoate (PubChem CID 4941842) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4-propoxycarbonylphenyl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
PubChem CID4941842
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24O4/c1-5-14-24-19(22)15-8-12-18(13-9-15)25-20(23)16-6-10-17(11-7-16)21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyGPQXEKYRQRYKJQ-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
tridecyl 4-tert-butylbenzoate
CID 91724016
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
phenyl 4-tert-butylbenzoate
CID 733785
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
propyl 4-butoxybenzoate
CID 43389566
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of (4-propoxycarbonylphenyl) 4-tert-butylbenzoate?
The IUPAC name of (4-propoxycarbonylphenyl) 4-tert-butylbenzoate (CID 4941842) is (4-propoxycarbonylphenyl) 4-tert-butylbenzoate.
What is the SMILES notation for (4-propoxycarbonylphenyl) 4-tert-butylbenzoate?
The canonical SMILES for (4-propoxycarbonylphenyl) 4-tert-butylbenzoate is CCCOC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-propoxycarbonylphenyl) 4-tert-butylbenzoate?
The InChIKey is GPQXEKYRQRYKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-5-14-24-19(22)15-8-12-18(13-9-15)25-20(23)16-6-10-17(11-7-16)21(2,3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of (4-propoxycarbonylphenyl) 4-tert-butylbenzoate?
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate has a molecular weight of 340.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxycarbonylphenyl) 4-tert-butylbenzoate is sourced from PubChem (CID 4941842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).