tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate

C31H32ClIN2O4 — CID 122402150

IUPACtert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)N(C(=O)OC(C)(C)C)CC1)C2c1ccc(Cl)cc1
InChIInChI=1S/C31H32ClIN2O4/c1-30(2,3)39-29(38)34-15-14-22-27(28(34)37)25(18-6-8-19(32)9-7-18)26-23(16-31(4,5)17-24(26)36)35(22)21-12-10-20(33)11-13-21/h6-13,25H,14-17H2,1-5H3
InChIKeyJRFGXAVDMKBLGT-UHFFFAOYSA-N
MW658.96 g/mol
LogP7.61
Rot. Bonds2

About tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate

tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate (PubChem CID 122402150) has the molecular formula C31H32ClIN2O4 and a molecular weight of 658.96 g/mol. Its IUPAC name is tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate
PubChem CID122402150
Molecular FormulaC31H32ClIN2O4
Molecular Weight658.96 g/mol
Exact Mass658.11
IUPAC Nametert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)N(C(=O)OC(C)(C)C)CC1)C2c1ccc(Cl)cc1
InChIInChI=1S/C31H32ClIN2O4/c1-30(2,3)39-29(38)34-15-14-22-27(28(34)37)25(18-6-8-19(32)9-7-18)26-23(16-31(4,5)17-24(26)36)35(22)21-12-10-20(33)11-13-21/h6-13,25H,14-17H2,1-5H3
InChIKeyJRFGXAVDMKBLGT-UHFFFAOYSA-N
XLogP7.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.96
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate (CID 122402150) is tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate is CC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)N(C(=O)OC(C)(C)C)CC1)C2c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate?
The InChIKey is JRFGXAVDMKBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClIN2O4/c1-30(2,3)39-29(38)34-15-14-22-27(28(34)37)25(18-6-8-19(32)9-7-18)26-23(16-31(4,5)17-24(26)36)35(22)21-12-10-20(33)11-13-21/h6-13,25H,14-17H2,1-5H3.
What are the key properties of tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate?
tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate has a molecular weight of 658.96 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-1,9-dioxo-4,6,8,10-tetrahydro-3H-benzo[b][1,6]naphthyridine-2-carboxylate is sourced from PubChem (CID 122402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).