N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide

C24H20BrClN2O3 — CID 1293944

IUPACN-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Br)cc3)c(=O)n(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H20BrClN2O3/c1-24(2)12-20-18(21(29)13-24)11-19(22(30)27-16-7-3-14(25)4-8-16)23(31)28(20)17-9-5-15(26)6-10-17/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyBBJBRMCFPNHCME-UHFFFAOYSA-N
MW499.79 g/mol
LogP5.66
Rot. Bonds3

About N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide

N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide (PubChem CID 1293944) has the molecular formula C24H20BrClN2O3 and a molecular weight of 499.79 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
PubChem CID1293944
Molecular FormulaC24H20BrClN2O3
Molecular Weight499.79 g/mol
Exact Mass498.03
IUPAC NameN-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Br)cc3)c(=O)n(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H20BrClN2O3/c1-24(2)12-20-18(21(29)13-24)11-19(22(30)27-16-7-3-14(25)4-8-16)23(31)28(20)17-9-5-15(26)6-10-17/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyBBJBRMCFPNHCME-UHFFFAOYSA-N
XLogP5.66
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide (CID 1293944) is N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Br)cc3)c(=O)n(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
The InChIKey is BBJBRMCFPNHCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN2O3/c1-24(2)12-20-18(21(29)13-24)11-19(22(30)27-16-7-3-14(25)4-8-16)23(31)28(20)17-9-5-15(26)6-10-17/h3-11H,12-13H2,1-2H3,(H,27,30).
What are the key properties of N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide?
N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide has a molecular weight of 499.79 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 1293944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).