(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C29H27NO3 — CID 27136335

IUPAC(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C29H27NO3/c1-19-11-13-21(14-12-19)22-15-25-29(26(31)16-22)24(17-28(32)30-25)23-9-5-6-10-27(23)33-18-20-7-3-2-4-8-20/h2-14,22,24H,15-18H2,1H3,(H,30,32)/t22-,24-/m0/s1
InChIKeyDGXSOXOBGCYYPX-UPVQGACJSA-N
MW437.54 g/mol
LogP5.58
Rot. Bonds5

About (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 27136335) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID27136335
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C29H27NO3/c1-19-11-13-21(14-12-19)22-15-25-29(26(31)16-22)24(17-28(32)30-25)23-9-5-6-10-27(23)33-18-20-7-3-2-4-8-20/h2-14,22,24H,15-18H2,1H3,(H,30,32)/t22-,24-/m0/s1
InChIKeyDGXSOXOBGCYYPX-UPVQGACJSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

7-[4-(2-methylpropoxy)phenyl]-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064228
4-(3-methoxy-4-phenylmethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061843
(4R,7S)-4-(2-ethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645169
7-(4-methylphenyl)-4-(4-phenylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064851
7-(4-ethylphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062059
7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060644
4-(2,4-dimethoxyphenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063265
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351
4-(3-methoxy-4-phenylmethoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063688
7-(4-methylphenyl)-4-(2,3,4-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064854
(4S,7S)-7-(2-chlorophenyl)-4-(2-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645088
7-(3-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062698

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 27136335) is (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is DGXSOXOBGCYYPX-UPVQGACJSA-N. The full InChI is InChI=1S/C29H27NO3/c1-19-11-13-21(14-12-19)22-15-25-29(26(31)16-22)24(17-28(32)30-25)23-9-5-6-10-27(23)33-18-20-7-3-2-4-8-20/h2-14,22,24H,15-18H2,1H3,(H,30,32)/t22-,24-/m0/s1.
What are the key properties of (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 437.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-(4-methylphenyl)-4-(2-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 27136335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).