(4-pentoxyphenyl) 6-oxopyran-3-carboxylate

C17H18O5 — CID 86058446

IUPAC(4-pentoxyphenyl) 6-oxopyran-3-carboxylate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(=O)oc2)cc1
InChIInChI=1S/C17H18O5/c1-2-3-4-11-20-14-6-8-15(9-7-14)22-17(19)13-5-10-16(18)21-12-13/h5-10,12H,2-4,11H2,1H3
InChIKeyMAIRTJLGSZMFLV-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.43
Rot. Bonds7

About (4-pentoxyphenyl) 6-oxopyran-3-carboxylate

(4-pentoxyphenyl) 6-oxopyran-3-carboxylate (PubChem CID 86058446) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (4-pentoxyphenyl) 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 6-oxopyran-3-carboxylate
PubChem CID86058446
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(4-pentoxyphenyl) 6-oxopyran-3-carboxylate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(=O)oc2)cc1
InChIInChI=1S/C17H18O5/c1-2-3-4-11-20-14-6-8-15(9-7-14)22-17(19)13-5-10-16(18)21-12-13/h5-10,12H,2-4,11H2,1H3
InChIKeyMAIRTJLGSZMFLV-UHFFFAOYSA-N
XLogP3.43
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate
CID 101367521
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 6-oxopyran-3-carboxylate?
The IUPAC name of (4-pentoxyphenyl) 6-oxopyran-3-carboxylate (CID 86058446) is (4-pentoxyphenyl) 6-oxopyran-3-carboxylate.
What is the SMILES notation for (4-pentoxyphenyl) 6-oxopyran-3-carboxylate?
The canonical SMILES for (4-pentoxyphenyl) 6-oxopyran-3-carboxylate is CCCCCOc1ccc(OC(=O)c2ccc(=O)oc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 6-oxopyran-3-carboxylate?
The InChIKey is MAIRTJLGSZMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-2-3-4-11-20-14-6-8-15(9-7-14)22-17(19)13-5-10-16(18)21-12-13/h5-10,12H,2-4,11H2,1H3.
What are the key properties of (4-pentoxyphenyl) 6-oxopyran-3-carboxylate?
(4-pentoxyphenyl) 6-oxopyran-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 6-oxopyran-3-carboxylate is sourced from PubChem (CID 86058446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).