(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one

C21H23NO4 — CID 72703462

IUPAC(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one
SMILESCO[C@@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@@]1(O)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-13(2)9-10-14-11-12-16-17(18(14)23)21(25,15-7-5-4-6-8-15)19(26-3)20(24)22-16/h4-9,11-12,19,23,25H,10H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
InChIKeyDRIVJEVMJVKUHC-CTNGQTDRSA-N
MW353.42 g/mol
LogP3.10
Rot. Bonds4

About (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one

(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one (PubChem CID 72703462) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one
PubChem CID72703462
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one
SMILESCO[C@@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@@]1(O)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-13(2)9-10-14-11-12-16-17(18(14)23)21(25,15-7-5-4-6-8-15)19(26-3)20(24)22-16/h4-9,11-12,19,23,25H,10H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
InChIKeyDRIVJEVMJVKUHC-CTNGQTDRSA-N
XLogP3.10
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one?
The IUPAC name of (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one (CID 72703462) is (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one is CO[C@@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@@]1(O)c1ccccc1.
What is the InChIKey of (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one?
The InChIKey is DRIVJEVMJVKUHC-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)9-10-14-11-12-16-17(18(14)23)21(25,15-7-5-4-6-8-15)19(26-3)20(24)22-16/h4-9,11-12,19,23,25H,10H2,1-3H3,(H,22,24)/t19-,21+/m1/s1.
What are the key properties of (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one?
(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 72703462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).