(2-pentanoyloxyphenyl) pyridine-4-carboxylate

C17H17NO4 — CID 91734960

IUPAC(2-pentanoyloxyphenyl) pyridine-4-carboxylate
SMILESCCCCC(=O)Oc1ccccc1OC(=O)c1ccncc1
InChIInChI=1S/C17H17NO4/c1-2-3-8-16(19)21-14-6-4-5-7-15(14)22-17(20)13-9-11-18-12-10-13/h4-7,9-12H,2-3,8H2,1H3
InChIKeyIIAZNNSVJFHXHT-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.40
Rot. Bonds6

About (2-pentanoyloxyphenyl) pyridine-4-carboxylate

(2-pentanoyloxyphenyl) pyridine-4-carboxylate (PubChem CID 91734960) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2-pentanoyloxyphenyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(2-pentanoyloxyphenyl) pyridine-4-carboxylate
PubChem CID91734960
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2-pentanoyloxyphenyl) pyridine-4-carboxylate
SMILESCCCCC(=O)Oc1ccccc1OC(=O)c1ccncc1
InChIInChI=1S/C17H17NO4/c1-2-3-8-16(19)21-14-6-4-5-7-15(14)22-17(20)13-9-11-18-12-10-13/h4-7,9-12H,2-3,8H2,1H3
InChIKeyIIAZNNSVJFHXHT-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

Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methoxyphenyl nicotinate
CID 532682
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
Acetic acid 2-methoxy-4-[(pyridine-4-carbonyl)-hydrazonomethyl]-phenyl ester
CID 6871707
Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
CID 718402
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
2-Methylphenyl nicotinate
CID 829373
2,5-Dimethylphenyl isonicotinate
CID 821673
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate
CID 2325697

Frequently Asked Questions

What is the IUPAC name of (2-pentanoyloxyphenyl) pyridine-4-carboxylate?
The IUPAC name of (2-pentanoyloxyphenyl) pyridine-4-carboxylate (CID 91734960) is (2-pentanoyloxyphenyl) pyridine-4-carboxylate.
What is the SMILES notation for (2-pentanoyloxyphenyl) pyridine-4-carboxylate?
The canonical SMILES for (2-pentanoyloxyphenyl) pyridine-4-carboxylate is CCCCC(=O)Oc1ccccc1OC(=O)c1ccncc1.
What is the InChIKey of (2-pentanoyloxyphenyl) pyridine-4-carboxylate?
The InChIKey is IIAZNNSVJFHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-3-8-16(19)21-14-6-4-5-7-15(14)22-17(20)13-9-11-18-12-10-13/h4-7,9-12H,2-3,8H2,1H3.
What are the key properties of (2-pentanoyloxyphenyl) pyridine-4-carboxylate?
(2-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 (2-pentanoyloxyphenyl) pyridine-4-carboxylate is sourced from PubChem (CID 91734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).