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

C28H33NO4 — CID 17062545

IUPAC4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C28H33NO4/c1-6-33-24-12-9-18(15-25(24)32-5)19-13-22-27(23(30)14-19)21(16-26(31)29-22)17-7-10-20(11-8-17)28(2,3)4/h7-12,15,19,21H,6,13-14,16H2,1-5H3,(H,29,31)
InChIKeyVRCBTBWLALUGJE-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.40
Rot. Bonds5

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

4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17062545) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17062545
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C28H33NO4/c1-6-33-24-12-9-18(15-25(24)32-5)19-13-22-27(23(30)14-19)21(16-26(31)29-22)17-7-10-20(11-8-17)28(2,3)4/h7-12,15,19,21H,6,13-14,16H2,1-5H3,(H,29,31)
InChIKeyVRCBTBWLALUGJE-UHFFFAOYSA-N
XLogP5.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061756
4-(3-bromo-4-methoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063806
7-(4-ethoxy-3-methoxyphenyl)-4-(3-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061170
(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-(2,4-dimethoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064803
7-(4-tert-butylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499297
7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060644
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
7-(4-tert-butylphenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063236
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
7-(4-tert-butylphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064569

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17062545) is 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is VRCBTBWLALUGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-6-33-24-12-9-18(15-25(24)32-5)19-13-22-27(23(30)14-19)21(16-26(31)29-22)17-7-10-20(11-8-17)28(2,3)4/h7-12,15,19,21H,6,13-14,16H2,1-5H3,(H,29,31).
What are the key properties of 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 447.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17062545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).