[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate

C24H28O6 — CID 17201582

IUPAC[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC3CCCO3)cc2)cc1
InChIInChI=1S/C24H28O6/c1-2-3-4-15-27-20-11-7-19(8-12-20)24(26)30-21-13-9-18(10-14-21)23(25)29-17-22-6-5-16-28-22/h7-14,22H,2-6,15-17H2,1H3
InChIKeyAOVGDPZYYHQFNA-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.81
Rot. Bonds10

About [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate

[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate (PubChem CID 17201582) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
PubChem CID17201582
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC3CCCO3)cc2)cc1
InChIInChI=1S/C24H28O6/c1-2-3-4-15-27-20-11-7-19(8-12-20)24(26)30-21-13-9-18(10-14-21)23(25)29-17-22-6-5-16-28-22/h7-14,22H,2-6,15-17H2,1H3
InChIKeyAOVGDPZYYHQFNA-UHFFFAOYSA-N
XLogP4.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate (CID 17201582) is [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC3CCCO3)cc2)cc1.
What is the InChIKey of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate?
The InChIKey is AOVGDPZYYHQFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-2-3-4-15-27-20-11-7-19(8-12-20)24(26)30-21-13-9-18(10-14-21)23(25)29-17-22-6-5-16-28-22/h7-14,22H,2-6,15-17H2,1H3.
What are the key properties of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate?
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate has a molecular weight of 412.48 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 17201582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).