[4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate

C26H26O4 — CID 3019051

IUPAC[4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C26H26O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-18H,3-6H2,1-2H3
InChIKeyOLSLCYYEGDARJR-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.03
Rot. Bonds8

About [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate

[4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate (PubChem CID 3019051) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate
PubChem CID3019051
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C26H26O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-18H,3-6H2,1-2H3
InChIKeyOLSLCYYEGDARJR-UHFFFAOYSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate?
The IUPAC name of [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate (CID 3019051) is [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate.
What is the SMILES notation for [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate?
The canonical SMILES for [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate is CCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate?
The InChIKey is OLSLCYYEGDARJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-3-5-19-7-11-21(12-8-19)25(27)30-24-17-13-22(14-18-24)26(28)29-23-15-9-20(6-4-2)10-16-23/h7-18H,3-6H2,1-2H3.
What are the key properties of [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate?
[4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate has a molecular weight of 402.49 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylphenoxy)carbonylphenyl] 4-propylbenzoate is sourced from PubChem (CID 3019051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).