butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H27NO4 — CID 3138775

IUPACbutyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1
InChIInChI=1S/C25H27NO4/c1-3-4-12-30-25(28)22-16(2)26-19-14-18(17-9-6-5-7-10-17)15-20(27)23(19)24(22)21-11-8-13-29-21/h5-11,13,18,24,26H,3-4,12,14-15H2,1-2H3
InChIKeyHJEOGJWDUXEFOQ-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.98
Rot. Bonds6

About butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3138775) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3138775
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namebutyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1
InChIInChI=1S/C25H27NO4/c1-3-4-12-30-25(28)22-16(2)26-19-14-18(17-9-6-5-7-10-17)15-20(27)23(19)24(22)21-11-8-13-29-21/h5-11,13,18,24,26H,3-4,12,14-15H2,1-2H3
InChIKeyHJEOGJWDUXEFOQ-UHFFFAOYSA-N
XLogP4.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3138775) is butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1.
What is the InChIKey of butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HJEOGJWDUXEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-4-12-30-25(28)22-16(2)26-19-14-18(17-9-6-5-7-10-17)15-20(27)23(19)24(22)21-11-8-13-29-21/h5-11,13,18,24,26H,3-4,12,14-15H2,1-2H3.
What are the key properties of butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3138775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).