7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione

C31H29NO3 — CID 23859497

IUPAC7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Oc3ccccc3)cc1)C(=O)CC2/C=C/c1ccccc1
InChIInChI=1S/C31H29NO3/c1-31(2)20-27-30(28(33)21-31)23(14-13-22-9-5-3-6-10-22)19-29(34)32(27)24-15-17-26(18-16-24)35-25-11-7-4-8-12-25/h3-18,23H,19-21H2,1-2H3/b14-13+
InChIKeyFLKVOSPWNVGBAL-BUHFOSPRSA-N
MW463.58 g/mol
LogP7.19
Rot. Bonds5

About 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione

7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 23859497) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID23859497
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Oc3ccccc3)cc1)C(=O)CC2/C=C/c1ccccc1
InChIInChI=1S/C31H29NO3/c1-31(2)20-27-30(28(33)21-31)23(14-13-22-9-5-3-6-10-22)19-29(34)32(27)24-15-17-26(18-16-24)35-25-11-7-4-8-12-25/h3-18,23H,19-21H2,1-2H3/b14-13+
InChIKeyFLKVOSPWNVGBAL-BUHFOSPRSA-N
XLogP7.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 23859497) is 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Oc3ccccc3)cc1)C(=O)CC2/C=C/c1ccccc1.
What is the InChIKey of 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is FLKVOSPWNVGBAL-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H29NO3/c1-31(2)20-27-30(28(33)21-31)23(14-13-22-9-5-3-6-10-22)19-29(34)32(27)24-15-17-26(18-16-24)35-25-11-7-4-8-12-25/h3-18,23H,19-21H2,1-2H3/b14-13+.
What are the key properties of 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione?
7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 463.58 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 23859497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).