5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine

C19H15ClN2 — CID 89468087

IUPAC5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine
SMILESC=C/C(=C\C)c1nc2ccnc(Cl)c2cc1-c1ccccc1
InChIInChI=1S/C19H15ClN2/c1-3-13(4-2)18-15(14-8-6-5-7-9-14)12-16-17(22-18)10-11-21-19(16)20/h3-12H,1H2,2H3/b13-4+
InChIKeyKKUNNKONZRWRNW-YIXHJXPBSA-N
MW306.80 g/mol
LogP5.54
Rot. Bonds3

About 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine

5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine (PubChem CID 89468087) has the molecular formula C19H15ClN2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine.

Molecular Properties

Compound Name5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine
PubChem CID89468087
Molecular FormulaC19H15ClN2
Molecular Weight306.80 g/mol
Exact Mass306.09
IUPAC Name5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine
SMILESC=C/C(=C\C)c1nc2ccnc(Cl)c2cc1-c1ccccc1
InChIInChI=1S/C19H15ClN2/c1-3-13(4-2)18-15(14-8-6-5-7-9-14)12-16-17(22-18)10-11-21-19(16)20/h3-12H,1H2,2H3/b13-4+
InChIKeyKKUNNKONZRWRNW-YIXHJXPBSA-N
XLogP5.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.80
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine?
The IUPAC name of 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine (CID 89468087) is 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine.
What is the SMILES notation for 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine?
The canonical SMILES for 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine is C=C/C(=C\C)c1nc2ccnc(Cl)c2cc1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine?
The InChIKey is KKUNNKONZRWRNW-YIXHJXPBSA-N. The full InChI is InChI=1S/C19H15ClN2/c1-3-13(4-2)18-15(14-8-6-5-7-9-14)12-16-17(22-18)10-11-21-19(16)20/h3-12H,1H2,2H3/b13-4+.
What are the key properties of 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine?
5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine has a molecular weight of 306.80 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3E)-penta-1,3-dien-3-yl]-3-phenyl-1,6-naphthyridine is sourced from PubChem (CID 89468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).