(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate

C25H24O4 — CID 59917202

IUPAC(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C25H24O4/c1-3-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25(27)29-23-16-14-21(15-17-23)24(26)28-4-2/h6-17H,3-5H2,1-2H3
InChIKeyJDKNQGQNEFXWAG-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.70
Rot. Bonds7

About (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate

(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate (PubChem CID 59917202) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
PubChem CID59917202
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C25H24O4/c1-3-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25(27)29-23-16-14-21(15-17-23)24(26)28-4-2/h6-17H,3-5H2,1-2H3
InChIKeyJDKNQGQNEFXWAG-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.70
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-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate?
The IUPAC name of (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate (CID 59917202) is (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate?
The InChIKey is JDKNQGQNEFXWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-3-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25(27)29-23-16-14-21(15-17-23)24(26)28-4-2/h6-17H,3-5H2,1-2H3.
What are the key properties of (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate?
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate has a molecular weight of 388.46 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 59917202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).