(3-pentanoyloxyphenyl) pyridine-4-carboxylate

C17H17NO4 — CID 91734959

IUPAC(3-pentanoyloxyphenyl) pyridine-4-carboxylate
SMILESCCCCC(=O)Oc1cccc(OC(=O)c2ccncc2)c1
InChIInChI=1S/C17H17NO4/c1-2-3-7-16(19)21-14-5-4-6-15(12-14)22-17(20)13-8-10-18-11-9-13/h4-6,8-12H,2-3,7H2,1H3
InChIKeyFSPBPNBJUSXXLA-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.40
Rot. Bonds6

About (3-pentanoyloxyphenyl) pyridine-4-carboxylate

(3-pentanoyloxyphenyl) pyridine-4-carboxylate (PubChem CID 91734959) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3-pentanoyloxyphenyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-pentanoyloxyphenyl) pyridine-4-carboxylate
PubChem CID91734959
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3-pentanoyloxyphenyl) pyridine-4-carboxylate
SMILESCCCCC(=O)Oc1cccc(OC(=O)c2ccncc2)c1
InChIInChI=1S/C17H17NO4/c1-2-3-7-16(19)21-14-5-4-6-15(12-14)22-17(20)13-8-10-18-11-9-13/h4-6,8-12H,2-3,7H2,1H3
InChIKeyFSPBPNBJUSXXLA-UHFFFAOYSA-N
XLogP3.40
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
CID 4582342
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-hexanoyloxyphenyl) 3-bromobenzoate
CID 91728311
3-pentanoyloxybenzoic acid
CID 54854776
(3-hydroxyphenyl) pentanoate
CID 68903948
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-ethylphenyl) nonanoate
CID 91711448
[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate
CID 123263800
[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate
CID 102269960
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(3-carbonochloridoylphenyl) undecanoate
CID 141114189

Frequently Asked Questions

What is the IUPAC name of (3-pentanoyloxyphenyl) pyridine-4-carboxylate?
The IUPAC name of (3-pentanoyloxyphenyl) pyridine-4-carboxylate (CID 91734959) is (3-pentanoyloxyphenyl) pyridine-4-carboxylate.
What is the SMILES notation for (3-pentanoyloxyphenyl) pyridine-4-carboxylate?
The canonical SMILES for (3-pentanoyloxyphenyl) pyridine-4-carboxylate is CCCCC(=O)Oc1cccc(OC(=O)c2ccncc2)c1.
What is the InChIKey of (3-pentanoyloxyphenyl) pyridine-4-carboxylate?
The InChIKey is FSPBPNBJUSXXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-3-7-16(19)21-14-5-4-6-15(12-14)22-17(20)13-8-10-18-11-9-13/h4-6,8-12H,2-3,7H2,1H3.
What are the key properties of (3-pentanoyloxyphenyl) pyridine-4-carboxylate?
(3-pentanoyloxyphenyl) pyridine-4-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentanoyloxyphenyl) pyridine-4-carboxylate is sourced from PubChem (CID 91734959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).