7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione

C30H29NO3 — CID 23773221

IUPAC7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCc1ccccc1C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C30H29NO3/c1-20-9-7-8-12-24(20)25-17-28(33)31(26-18-30(2,3)19-27(32)29(25)26)21-13-15-23(16-14-21)34-22-10-5-4-6-11-22/h4-16,25H,17-19H2,1-3H3
InChIKeySNCVNKPHVGSKQB-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.95
Rot. Bonds4

About 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione

7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 23773221) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID23773221
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCc1ccccc1C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C30H29NO3/c1-20-9-7-8-12-24(20)25-17-28(33)31(26-18-30(2,3)19-27(32)29(25)26)21-13-15-23(16-14-21)34-22-10-5-4-6-11-22/h4-16,25H,17-19H2,1-3H3
InChIKeySNCVNKPHVGSKQB-UHFFFAOYSA-N
XLogP6.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 23773221) is 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione is Cc1ccccc1C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is SNCVNKPHVGSKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-20-9-7-8-12-24(20)25-17-28(33)31(26-18-30(2,3)19-27(32)29(25)26)21-13-15-23(16-14-21)34-22-10-5-4-6-11-22/h4-16,25H,17-19H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 451.57 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 23773221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).