2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C31H26BrClN4O4 — CID 4653859

IUPAC2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1ccccc1Br
InChIInChI=1S/C31H26BrClN4O4/c1-17-12-18(2)21(13-19(17)16-41-28-9-4-3-6-23(28)32)29-22(15-34)31(35)36(25-7-5-8-27(38)30(25)29)20-10-11-24(33)26(14-20)37(39)40/h3-4,6,9-14,29H,5,7-8,16,35H2,1-2H3
InChIKeyGWTDGWICCWATIF-UHFFFAOYSA-N
MW633.93 g/mol
LogP7.51
Rot. Bonds6

About 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4653859) has the molecular formula C31H26BrClN4O4 and a molecular weight of 633.93 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4653859
Molecular FormulaC31H26BrClN4O4
Molecular Weight633.93 g/mol
Exact Mass632.08
IUPAC Name2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1ccccc1Br
InChIInChI=1S/C31H26BrClN4O4/c1-17-12-18(2)21(13-19(17)16-41-28-9-4-3-6-23(28)32)29-22(15-34)31(35)36(25-7-5-8-27(38)30(25)29)20-10-11-24(33)26(14-20)37(39)40/h3-4,6,9-14,29H,5,7-8,16,35H2,1-2H3
InChIKeyGWTDGWICCWATIF-UHFFFAOYSA-N
XLogP7.51
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.93
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4653859) is 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1ccccc1Br.
What is the InChIKey of 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GWTDGWICCWATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrClN4O4/c1-17-12-18(2)21(13-19(17)16-41-28-9-4-3-6-23(28)32)29-22(15-34)31(35)36(25-7-5-8-27(38)30(25)29)20-10-11-24(33)26(14-20)37(39)40/h3-4,6,9-14,29H,5,7-8,16,35H2,1-2H3.
What are the key properties of 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 633.93 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4653859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).