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

C29H33NO4 — CID 23777683

IUPAC[(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate
SMILESC=C(CCCC)/C(=C/C[C@H](OC(C)=O)c1ccccc1OCCO)c1cnc2ccccc2c1
InChIInChI=1S/C29H33NO4/c1-4-5-10-21(2)25(24-19-23-11-6-8-13-27(23)30-20-24)15-16-29(34-22(3)32)26-12-7-9-14-28(26)33-18-17-31/h6-9,11-15,19-20,29,31H,2,4-5,10,16-18H2,1,3H3/b25-15-/t29-/m0/s1
InChIKeyNSFUQYJFGNRYCD-PZKKRVAUSA-N
MW459.59 g/mol
LogP6.43
Rot. Bonds12

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

[(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate (PubChem CID 23777683) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate.

Molecular Properties

Compound Name[(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate
PubChem CID23777683
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name[(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate
SMILESC=C(CCCC)/C(=C/C[C@H](OC(C)=O)c1ccccc1OCCO)c1cnc2ccccc2c1
InChIInChI=1S/C29H33NO4/c1-4-5-10-21(2)25(24-19-23-11-6-8-13-27(23)30-20-24)15-16-29(34-22(3)32)26-12-7-9-14-28(26)33-18-17-31/h6-9,11-15,19-20,29,31H,2,4-5,10,16-18H2,1,3H3/b25-15-/t29-/m0/s1
InChIKeyNSFUQYJFGNRYCD-PZKKRVAUSA-N
XLogP6.43
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate?
The IUPAC name of [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate (CID 23777683) is [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate.
What is the SMILES notation for [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate?
The canonical SMILES for [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate is C=C(CCCC)/C(=C/C[C@H](OC(C)=O)c1ccccc1OCCO)c1cnc2ccccc2c1.
What is the InChIKey of [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate?
The InChIKey is NSFUQYJFGNRYCD-PZKKRVAUSA-N. The full InChI is InChI=1S/C29H33NO4/c1-4-5-10-21(2)25(24-19-23-11-6-8-13-27(23)30-20-24)15-16-29(34-22(3)32)26-12-7-9-14-28(26)33-18-17-31/h6-9,11-15,19-20,29,31H,2,4-5,10,16-18H2,1,3H3/b25-15-/t29-/m0/s1.
What are the key properties of [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate?
[(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate has a molecular weight of 459.59 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S)-1-[2-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] acetate is sourced from PubChem (CID 23777683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).