(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

C21H27NO3 — CID 7414118

IUPAC(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC[C@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H27NO3/c1-5-13(2)25-15-8-6-14(7-9-15)16-10-19(24)22-17-11-21(3,4)12-18(23)20(16)17/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,24)/t13-,16-/m0/s1
InChIKeyQNUNGVJWXXIRMO-BBRMVZONSA-N
MW341.45 g/mol
LogP4.11
Rot. Bonds4

About (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (PubChem CID 7414118) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
PubChem CID7414118
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC[C@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C21H27NO3/c1-5-13(2)25-15-8-6-14(7-9-15)16-10-19(24)22-17-11-21(3,4)12-18(23)20(16)17/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,24)/t13-,16-/m0/s1
InChIKeyQNUNGVJWXXIRMO-BBRMVZONSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione with MolForge

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Related Compounds

(4S)-4-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248776
(4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7414113
7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17285700
(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248810
(4R)-4-(3,4-diethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413502
(4R)-7,7-dimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413494
4-(3-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997436
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 3162351
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7112284
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014
(4R)-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248791
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The IUPAC name of (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (CID 7414118) is (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.
What is the SMILES notation for (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The canonical SMILES for (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is CC[C@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The InChIKey is QNUNGVJWXXIRMO-BBRMVZONSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-13(2)25-15-8-6-14(7-9-15)16-10-19(24)22-17-11-21(3,4)12-18(23)20(16)17/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,24)/t13-,16-/m0/s1.
What are the key properties of (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione has a molecular weight of 341.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 7414118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).