(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate

C19H19NO4 — CID 2895573

IUPAC(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
SMILESCCC=CCCOC(=O)c1ccccc1OC(=O)c1cccnc1
InChIInChI=1S/C19H19NO4/c1-2-3-4-7-13-23-19(22)16-10-5-6-11-17(16)24-18(21)15-9-8-12-20-14-15/h3-6,8-12,14H,2,7,13H2,1H3
InChIKeyAKOBYNNFWPATDJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.81
Rot. Bonds7

About (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate

(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate (PubChem CID 2895573) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
PubChem CID2895573
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
SMILESCCC=CCCOC(=O)c1ccccc1OC(=O)c1cccnc1
InChIInChI=1S/C19H19NO4/c1-2-3-4-7-13-23-19(22)16-10-5-6-11-17(16)24-18(21)15-9-8-12-20-14-15/h3-6,8-12,14H,2,7,13H2,1H3
InChIKeyAKOBYNNFWPATDJ-UHFFFAOYSA-N
XLogP3.81
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
hex-3-enyl 2-(phenylcarbamoyloxy)benzoate
CID 2870218
hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
CID 156500319
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 123912051
2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
CID 74762667
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583

Frequently Asked Questions

What is the IUPAC name of (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate?
The IUPAC name of (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate (CID 2895573) is (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate is CCC=CCCOC(=O)c1ccccc1OC(=O)c1cccnc1.
What is the InChIKey of (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate?
The InChIKey is AKOBYNNFWPATDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-3-4-7-13-23-19(22)16-10-5-6-11-17(16)24-18(21)15-9-8-12-20-14-15/h3-6,8-12,14H,2,7,13H2,1H3.
What are the key properties of (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate?
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 2895573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).