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

C22H25NO5 — CID 16681748

IUPAC(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1
InChIKeyZRZQXSGEIJXJEO-RBBKRZOGSA-N
MW383.44 g/mol
LogP3.11
Rot. Bonds5

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

(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one (PubChem CID 16681748) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one
PubChem CID16681748
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1
InChIKeyZRZQXSGEIJXJEO-RBBKRZOGSA-N
XLogP3.11
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one?
The IUPAC name of (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one (CID 16681748) is (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one is COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1.
What is the InChIKey of (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one?
The InChIKey is ZRZQXSGEIJXJEO-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1.
What are the key properties of (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one?
(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one has a molecular weight of 383.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 16681748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).