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

C27H31NO2 — CID 17064569

IUPAC7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc1
InChIInChI=1S/C27H31NO2/c1-5-17-6-8-19(9-7-17)22-16-25(30)28-23-14-20(15-24(29)26(22)23)18-10-12-21(13-11-18)27(2,3)4/h6-13,20,22H,5,14-16H2,1-4H3,(H,28,30)
InChIKeyOZBJBEJMAYOUGZ-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.55
Rot. Bonds3

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

7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17064569) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17064569
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc1
InChIInChI=1S/C27H31NO2/c1-5-17-6-8-19(9-7-17)22-16-25(30)28-23-14-20(15-24(29)26(22)23)18-10-12-21(13-11-18)27(2,3)4/h6-13,20,22H,5,14-16H2,1-4H3,(H,28,30)
InChIKeyOZBJBEJMAYOUGZ-UHFFFAOYSA-N
XLogP5.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(4R,7R)-4-(4-ethylphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413264
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17312582
4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062545
7-(4-tert-butylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499297
7-(2-chlorophenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060657
4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6621513
7-(4-tert-butylphenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063236
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064133
7-(4-tert-butylphenyl)-4-(3-phenoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17065185

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17064569) is 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is OZBJBEJMAYOUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-5-17-6-8-19(9-7-17)22-16-25(30)28-23-14-20(15-24(29)26(22)23)18-10-12-21(13-11-18)27(2,3)4/h6-13,20,22H,5,14-16H2,1-4H3,(H,28,30).
What are the key properties of 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 401.55 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17064569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).