dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate

C26H24BrNO5 — CID 56925848

IUPACdimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C26H24BrNO5/c1-15-7-13-18(14-8-15)28-19-5-4-6-20(29)22(19)21(16-9-11-17(27)12-10-16)23(25(30)32-2)24(28)26(31)33-3/h7-14,21H,4-6H2,1-3H3
InChIKeyMEORLKSGNDYTFY-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.97
Rot. Bonds4

About dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate

dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate (PubChem CID 56925848) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate
PubChem CID56925848
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC Namedimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C26H24BrNO5/c1-15-7-13-18(14-8-15)28-19-5-4-6-20(29)22(19)21(16-9-11-17(27)12-10-16)23(25(30)32-2)24(28)26(31)33-3/h7-14,21H,4-6H2,1-3H3
InChIKeyMEORLKSGNDYTFY-UHFFFAOYSA-N
XLogP4.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate (CID 56925848) is dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate?
The InChIKey is MEORLKSGNDYTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-15-7-13-18(14-8-15)28-19-5-4-6-20(29)22(19)21(16-9-11-17(27)12-10-16)23(25(30)32-2)24(28)26(31)33-3/h7-14,21H,4-6H2,1-3H3.
What are the key properties of dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate?
dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate has a molecular weight of 510.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-bromophenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-2,3-dicarboxylate is sourced from PubChem (CID 56925848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).