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

C32H33NO4 — CID 17064228

IUPAC7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C32H33NO4/c1-21(2)19-36-25-14-12-23(13-15-25)24-16-28-32(29(34)17-24)27(18-31(35)33-28)26-10-6-7-11-30(26)37-20-22-8-4-3-5-9-22/h3-15,21,24,27H,16-20H2,1-2H3,(H,33,35)
InChIKeyHFJHIWDMEKRWQW-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.30
Rot. Bonds8

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

7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17064228) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17064228
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C32H33NO4/c1-21(2)19-36-25-14-12-23(13-15-25)24-16-28-32(29(34)17-24)27(18-31(35)33-28)26-10-6-7-11-30(26)37-20-22-8-4-3-5-9-22/h3-15,21,24,27H,16-20H2,1-2H3,(H,33,35)
InChIKeyHFJHIWDMEKRWQW-UHFFFAOYSA-N
XLogP6.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27136335
(4R,7S)-4-(2-ethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645169
7-[4-(2-methylpropoxy)phenyl]-4-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061191
4-(3-methoxy-4-phenylmethoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063688
4-(3-methoxy-4-phenylmethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061843
7-(4-ethylphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062059
4-(2,3-dimethoxyphenyl)-7-(4-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061902
4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063830
7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060644
7-(3-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062698
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443651
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17064228) is 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is HFJHIWDMEKRWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-21(2)19-36-25-14-12-23(13-15-25)24-16-28-32(29(34)17-24)27(18-31(35)33-28)26-10-6-7-11-30(26)37-20-22-8-4-3-5-9-22/h3-15,21,24,27H,16-20H2,1-2H3,(H,33,35).
What are the key properties of 7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 495.62 g/mol, XLogP of 6.30, 8 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-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17064228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).