(4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one

C16H21NO3 — CID 95125676

IUPAC(4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC/C=C(\C)[C@@H]1CC(=O)Nc2cc(OC)cc(OC)c21
InChIInChI=1S/C16H21NO3/c1-5-6-10(2)12-9-15(18)17-13-7-11(19-3)8-14(20-4)16(12)13/h6-8,12H,5,9H2,1-4H3,(H,17,18)/b10-6+/t12-/m0/s1
InChIKeyQQACTMOTXJXSIR-JXPAYYINSA-N
MW275.35 g/mol
LogP3.49
Rot. Bonds4

About (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one

(4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 95125676) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID95125676
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC/C=C(\C)[C@@H]1CC(=O)Nc2cc(OC)cc(OC)c21
InChIInChI=1S/C16H21NO3/c1-5-6-10(2)12-9-15(18)17-13-7-11(19-3)8-14(20-4)16(12)13/h6-8,12H,5,9H2,1-4H3,(H,17,18)/b10-6+/t12-/m0/s1
InChIKeyQQACTMOTXJXSIR-JXPAYYINSA-N
XLogP3.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one (CID 95125676) is (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one is CC/C=C(\C)[C@@H]1CC(=O)Nc2cc(OC)cc(OC)c21.
What is the InChIKey of (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QQACTMOTXJXSIR-JXPAYYINSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-6-10(2)12-9-15(18)17-13-7-11(19-3)8-14(20-4)16(12)13/h6-8,12H,5,9H2,1-4H3,(H,17,18)/b10-6+/t12-/m0/s1.
What are the key properties of (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,7-dimethoxy-4-[(E)-pent-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 95125676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).