(4-propoxycarbonylphenyl) 4-propylbenzoate

C20H22O4 — CID 54267228

IUPAC(4-propoxycarbonylphenyl) 4-propylbenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H22O4/c1-3-5-15-6-8-17(9-7-15)20(22)24-18-12-10-16(11-13-18)19(21)23-14-4-2/h6-13H,3-5,14H2,1-2H3
InChIKeyRHPOFWLQIRVYNC-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.43
Rot. Bonds7

About (4-propoxycarbonylphenyl) 4-propylbenzoate

(4-propoxycarbonylphenyl) 4-propylbenzoate (PubChem CID 54267228) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (4-propoxycarbonylphenyl) 4-propylbenzoate.

Molecular Properties

Compound Name(4-propoxycarbonylphenyl) 4-propylbenzoate
PubChem CID54267228
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(4-propoxycarbonylphenyl) 4-propylbenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H22O4/c1-3-5-15-6-8-17(9-7-15)20(22)24-18-12-10-16(11-13-18)19(21)23-14-4-2/h6-13H,3-5,14H2,1-2H3
InChIKeyRHPOFWLQIRVYNC-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.43
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-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
4-propylbenzoic acid;propyl 4-hydroxybenzoate
CID 158237935
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
2-(aminomethoxy)ethyl 4-propylbenzoate
CID 144917762
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748

Frequently Asked Questions

What is the IUPAC name of (4-propoxycarbonylphenyl) 4-propylbenzoate?
The IUPAC name of (4-propoxycarbonylphenyl) 4-propylbenzoate (CID 54267228) is (4-propoxycarbonylphenyl) 4-propylbenzoate.
What is the SMILES notation for (4-propoxycarbonylphenyl) 4-propylbenzoate?
The canonical SMILES for (4-propoxycarbonylphenyl) 4-propylbenzoate is CCCOC(=O)c1ccc(OC(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of (4-propoxycarbonylphenyl) 4-propylbenzoate?
The InChIKey is RHPOFWLQIRVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-5-15-6-8-17(9-7-15)20(22)24-18-12-10-16(11-13-18)19(21)23-14-4-2/h6-13H,3-5,14H2,1-2H3.
What are the key properties of (4-propoxycarbonylphenyl) 4-propylbenzoate?
(4-propoxycarbonylphenyl) 4-propylbenzoate has a molecular weight of 326.39 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxycarbonylphenyl) 4-propylbenzoate is sourced from PubChem (CID 54267228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).