4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C19H23NO3 — CID 3243986

IUPAC4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIInChI=1S/C19H23NO3/c1-2-3-11-23-17-10-5-4-7-13(17)14-12-18(22)20-15-8-6-9-16(21)19(14)15/h4-5,7,10,14H,2-3,6,8-9,11-12H2,1H3,(H,20,22)
InChIKeyBDEAVOSAIFACJI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.48
Rot. Bonds5

About 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 3243986) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID3243986
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIInChI=1S/C19H23NO3/c1-2-3-11-23-17-10-5-4-7-13(17)14-12-18(22)20-15-8-6-9-16(21)19(14)15/h4-5,7,10,14H,2-3,6,8-9,11-12H2,1H3,(H,20,22)
InChIKeyBDEAVOSAIFACJI-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 3243986) is 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2.
What is the InChIKey of 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is BDEAVOSAIFACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-3-11-23-17-10-5-4-7-13(17)14-12-18(22)20-15-8-6-9-16(21)19(14)15/h4-5,7,10,14H,2-3,6,8-9,11-12H2,1H3,(H,20,22).
What are the key properties of 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 313.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 3243986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).