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

C21H27NO3 — CID 7414113

IUPAC(4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC[C@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H27NO3/c1-5-13(2)25-18-9-7-6-8-14(18)15-10-19(24)22-16-11-21(3,4)12-17(23)20(15)16/h6-9,13,15H,5,10-12H2,1-4H3,(H,22,24)/t13-,15+/m0/s1
InChIKeyOCIYDOVPQKMEKK-DZGCQCFKSA-N
MW341.45 g/mol
LogP4.11
Rot. Bonds4

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

(4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (PubChem CID 7414113) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name(4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
PubChem CID7414113
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC[C@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H27NO3/c1-5-13(2)25-18-9-7-6-8-14(18)15-10-19(24)22-16-11-21(3,4)12-17(23)20(15)16/h6-9,13,15H,5,10-12H2,1-4H3,(H,22,24)/t13-,15+/m0/s1
InChIKeyOCIYDOVPQKMEKK-DZGCQCFKSA-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 (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7414118
4-(2-butan-2-yloxyphenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062002
(4R)-7,7-dimethyl-4-naphthalen-1-yl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413488
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997035
(4S)-7,7-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248804
(4S)-4-(2,3-difluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 40645405
(4S)-4-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248776
(4R)-4-(3,4-diethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413502
(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645088
4-(3-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997436
(4R)-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248791
7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17285700

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The IUPAC name of (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (CID 7414113) is (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.
What is the SMILES notation for (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The canonical SMILES for (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is CC[C@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The InChIKey is OCIYDOVPQKMEKK-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-13(2)25-18-9-7-6-8-14(18)15-10-19(24)22-16-11-21(3,4)12-17(23)20(15)16/h6-9,13,15H,5,10-12H2,1-4H3,(H,22,24)/t13-,15+/m0/s1.
What are the key properties of (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
(4R)-4-[2-[(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 (4R)-4-[2-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 7414113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).