pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H28BrNO4 — CID 2847463

IUPACpentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C23H28BrNO4/c1-4-5-6-12-29-23(27)20-14(2)25-17-8-7-9-18(26)22(17)21(20)15-10-11-19(28-3)16(24)13-15/h10-11,13,21,25H,4-9,12H2,1-3H3
InChIKeyJFRZMYLSGWQQCQ-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.16
Rot. Bonds7

About pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847463) has the molecular formula C23H28BrNO4 and a molecular weight of 462.38 g/mol. Its IUPAC name is pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847463
Molecular FormulaC23H28BrNO4
Molecular Weight462.38 g/mol
Exact Mass461.12
IUPAC Namepentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C23H28BrNO4/c1-4-5-6-12-29-23(27)20-14(2)25-17-8-7-9-18(26)22(17)21(20)15-10-11-19(28-3)16(24)13-15/h10-11,13,21,25H,4-9,12H2,1-3H3
InChIKeyJFRZMYLSGWQQCQ-UHFFFAOYSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847463) is pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JFRZMYLSGWQQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4/c1-4-5-6-12-29-23(27)20-14(2)25-17-8-7-9-18(26)22(17)21(20)15-10-11-19(28-3)16(24)13-15/h10-11,13,21,25H,4-9,12H2,1-3H3.
What are the key properties of pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 462.38 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).