2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C21H14ClF2N3O2 — CID 156861578

IUPAC2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H14ClF2N3O2/c22-13-2-1-3-14(9-13)26-20-16-6-7-25-10-17(16)15-5-4-12(8-18(15)27-20)21(28)29-11-19(23)24/h1-10,19H,11H2,(H,26,27)
InChIKeyKRNUKEYMMFBVIP-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.60
Rot. Bonds5

About 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 156861578) has the molecular formula C21H14ClF2N3O2 and a molecular weight of 413.81 g/mol. Its IUPAC name is 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID156861578
Molecular FormulaC21H14ClF2N3O2
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Name2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H14ClF2N3O2/c22-13-2-1-3-14(9-13)26-20-16-6-7-25-10-17(16)15-5-4-12(8-18(15)27-20)21(28)29-11-19(23)24/h1-10,19H,11H2,(H,26,27)
InChIKeyKRNUKEYMMFBVIP-UHFFFAOYSA-N
XLogP5.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 156861578) is 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is KRNUKEYMMFBVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2/c22-13-2-1-3-14(9-13)26-20-16-6-7-25-10-17(16)15-5-4-12(8-18(15)27-20)21(28)29-11-19(23)24/h1-10,19H,11H2,(H,26,27).
What are the key properties of 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 413.81 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 156861578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).