[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate

C33H34N2O4 — CID 23947559

IUPAC[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
SMILESC=C(CCCC)/C(=C/C[C@H](OC(=O)c1ccncc1)c1cccc(OCCO)c1)c1cnc2ccccc2c1
InChIInChI=1S/C33H34N2O4/c1-3-4-8-24(2)30(28-21-26-9-5-6-12-31(26)35-23-28)13-14-32(39-33(37)25-15-17-34-18-16-25)27-10-7-11-29(22-27)38-20-19-36/h5-7,9-13,15-18,21-23,32,36H,2-4,8,14,19-20H2,1H3/b30-13-/t32-/m0/s1
InChIKeyNZAXTSFOVXNHFM-IGKLTIGNSA-N
MW522.65 g/mol
LogP7.12
Rot. Bonds13

About [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate

[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate (PubChem CID 23947559) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
PubChem CID23947559
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
SMILESC=C(CCCC)/C(=C/C[C@H](OC(=O)c1ccncc1)c1cccc(OCCO)c1)c1cnc2ccccc2c1
InChIInChI=1S/C33H34N2O4/c1-3-4-8-24(2)30(28-21-26-9-5-6-12-31(26)35-23-28)13-14-32(39-33(37)25-15-17-34-18-16-25)27-10-7-11-29(22-27)38-20-19-36/h5-7,9-13,15-18,21-23,32,36H,2-4,8,14,19-20H2,1H3/b30-13-/t32-/m0/s1
InChIKeyNZAXTSFOVXNHFM-IGKLTIGNSA-N
XLogP7.12
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
CID 23806837
[(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate
CID 23777683
[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate
CID 23806201
[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate
CID 23975112
[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate
CID 23919134
butyl quinoline-3-carboxylate
CID 54753708
1-quinolin-3-yloctan-1-one
CID 114963108
2-quinolin-3-yloxyethanol
CID 102847036
(3-ethoxyphenyl)-quinolin-3-ylmethanol
CID 60924190
[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate
CID 23748763
(3-pentanoyloxyphenyl) pyridine-4-carboxylate
CID 91734959
1-phenylpropyl 4-pentoxybenzoate
CID 54114898

Frequently Asked Questions

What is the IUPAC name of [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
The IUPAC name of [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate (CID 23947559) is [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate.
What is the SMILES notation for [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
The canonical SMILES for [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate is C=C(CCCC)/C(=C/C[C@H](OC(=O)c1ccncc1)c1cccc(OCCO)c1)c1cnc2ccccc2c1.
What is the InChIKey of [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
The InChIKey is NZAXTSFOVXNHFM-IGKLTIGNSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-3-4-8-24(2)30(28-21-26-9-5-6-12-31(26)35-23-28)13-14-32(39-33(37)25-15-17-34-18-16-25)27-10-7-11-29(22-27)38-20-19-36/h5-7,9-13,15-18,21-23,32,36H,2-4,8,14,19-20H2,1H3/b30-13-/t32-/m0/s1.
What are the key properties of [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate is sourced from PubChem (CID 23947559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).