(E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid

C20H19NO4 — CID 135304478

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C20H19NO4/c1-14(2)3-6-17-13-15(5-8-19(22)23)4-7-18(17)25-20(24)16-9-11-21-12-10-16/h3-5,7-13H,6H2,1-2H3,(H,22,23)/b8-5+
InChIKeyOLWVYKFXHCETPJ-VMPITWQZSA-N
MW337.38 g/mol
LogP3.91
Rot. Bonds6

About (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid

(E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid (PubChem CID 135304478) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid
PubChem CID135304478
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C20H19NO4/c1-14(2)3-6-17-13-15(5-8-19(22)23)4-7-18(17)25-20(24)16-9-11-21-12-10-16/h3-5,7-13H,6H2,1-2H3,(H,22,23)/b8-5+
InChIKeyOLWVYKFXHCETPJ-VMPITWQZSA-N
XLogP3.91
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid (CID 135304478) is (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccncc1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is OLWVYKFXHCETPJ-VMPITWQZSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14(2)3-6-17-13-15(5-8-19(22)23)4-7-18(17)25-20(24)16-9-11-21-12-10-16/h3-5,7-13H,6H2,1-2H3,(H,22,23)/b8-5+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylbut-2-enyl)-4-(pyridine-4-carbonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).