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

C22H16Cl3N3O2 — CID 156861585

IUPAC3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCC(Cl)Cl)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H16Cl3N3O2/c23-14-2-1-3-15(11-14)27-21-17-6-8-26-12-18(17)16-5-4-13(10-19(16)28-21)22(29)30-9-7-20(24)25/h1-6,8,10-12,20H,7,9H2,(H,27,28)
InChIKeySRUUFJFTJFXNHZ-UHFFFAOYSA-N
MW460.75 g/mol
LogP6.53
Rot. Bonds6

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

3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 156861585) has the molecular formula C22H16Cl3N3O2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID156861585
Molecular FormulaC22H16Cl3N3O2
Molecular Weight460.75 g/mol
Exact Mass459.03
IUPAC Name3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCC(Cl)Cl)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H16Cl3N3O2/c23-14-2-1-3-15(11-14)27-21-17-6-8-26-12-18(17)16-5-4-13(10-19(16)28-21)22(29)30-9-7-20(24)25/h1-6,8,10-12,20H,7,9H2,(H,27,28)
InChIKeySRUUFJFTJFXNHZ-UHFFFAOYSA-N
XLogP6.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 156861585) is 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCCC(Cl)Cl)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is SRUUFJFTJFXNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O2/c23-14-2-1-3-15(11-14)27-21-17-6-8-26-12-18(17)16-5-4-13(10-19(16)28-21)22(29)30-9-7-20(24)25/h1-6,8,10-12,20H,7,9H2,(H,27,28).
What are the key properties of 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 460.75 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 156861585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).