7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C31H31NO3 — CID 17065185

IUPAC7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCC(C)(C)c1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C31H31NO3/c1-31(2,3)23-14-12-20(13-15-23)22-17-27-30(28(33)18-22)26(19-29(34)32-27)21-8-7-11-25(16-21)35-24-9-5-4-6-10-24/h4-16,22,26H,17-19H2,1-3H3,(H,32,34)
InChIKeyGKNGYGMAFCIBPQ-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.78
Rot. Bonds4

About 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17065185) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17065185
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCC(C)(C)c1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C31H31NO3/c1-31(2,3)23-14-12-20(13-15-23)22-17-27-30(28(33)18-22)26(19-29(34)32-27)21-8-7-11-25(16-21)35-24-9-5-4-6-10-24/h4-16,22,26H,17-19H2,1-3H3,(H,32,34)
InChIKeyGKNGYGMAFCIBPQ-UHFFFAOYSA-N
XLogP6.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

4-(3-ethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064459
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062332
7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064569
7-(4-tert-butylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499297
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591
(4S,7R)-7-(4-methoxyphenyl)-4-(3-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645201
(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645073
7-(4-tert-butylphenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063236
(4R,7S)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645200
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17065185) is 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CC(C)(C)c1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is GKNGYGMAFCIBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-31(2,3)23-14-12-20(13-15-23)22-17-27-30(28(33)18-22)26(19-29(34)32-27)21-8-7-11-25(16-21)35-24-9-5-4-6-10-24/h4-16,22,26H,17-19H2,1-3H3,(H,32,34).
What are the key properties of 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 465.59 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17065185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).