7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C28H33NO4 — CID 17061191

IUPAC7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C28H33NO4/c1-17(2)16-32-22-9-5-19(6-10-22)21-13-25-28(26(30)14-21)24(15-27(31)29-25)20-7-11-23(12-8-20)33-18(3)4/h5-12,17-18,21,24H,13-16H2,1-4H3,(H,29,31)
InChIKeyTYZDCDMEUGLVJL-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.51
Rot. Bonds7

About 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17061191) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17061191
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C28H33NO4/c1-17(2)16-32-22-9-5-19(6-10-22)21-13-25-28(26(30)14-21)24(15-27(31)29-25)20-7-11-23(12-8-20)33-18(3)4/h5-12,17-18,21,24H,13-16H2,1-4H3,(H,29,31)
InChIKeyTYZDCDMEUGLVJL-UHFFFAOYSA-N
XLogP5.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

4-(3,4-diethoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062707
4-naphthalen-2-yl-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064042
4-(3-methylphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061722
4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063830
7-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062174
7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064228
(4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444283
4-(2,5-difluorophenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061251
(4R,7R)-7-(4-fluorophenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413243
4-(3-methoxy-4-phenylmethoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063688
(4R,7S)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645214
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17061191) is 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is TYZDCDMEUGLVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-17(2)16-32-22-9-5-19(6-10-22)21-13-25-28(26(30)14-21)24(15-27(31)29-25)20-7-11-23(12-8-20)33-18(3)4/h5-12,17-18,21,24H,13-16H2,1-4H3,(H,29,31).
What are the key properties of 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 447.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17061191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).