4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one

C27H20Cl2N2O3 — CID 11691684

IUPAC4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one
SMILESC=CCc1c(OCC#CCOc2ccc(Cl)cc2Cl)c2cccnc2n(-c2ccccc2)c1=O
InChIInChI=1S/C27H20Cl2N2O3/c1-2-9-22-25(34-17-7-6-16-33-24-14-13-19(28)18-23(24)29)21-12-8-15-30-26(21)31(27(22)32)20-10-4-3-5-11-20/h2-5,8,10-15,18H,1,9,16-17H2
InChIKeyBVSOYLFQXHHRQP-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.88
Rot. Bonds7

About 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one

4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one (PubChem CID 11691684) has the molecular formula C27H20Cl2N2O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one
PubChem CID11691684
Molecular FormulaC27H20Cl2N2O3
Molecular Weight491.37 g/mol
Exact Mass490.09
IUPAC Name4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one
SMILESC=CCc1c(OCC#CCOc2ccc(Cl)cc2Cl)c2cccnc2n(-c2ccccc2)c1=O
InChIInChI=1S/C27H20Cl2N2O3/c1-2-9-22-25(34-17-7-6-16-33-24-14-13-19(28)18-23(24)29)21-12-8-15-30-26(21)31(27(22)32)20-10-4-3-5-11-20/h2-5,8,10-15,18H,1,9,16-17H2
InChIKeyBVSOYLFQXHHRQP-UHFFFAOYSA-N
XLogP5.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one?
The IUPAC name of 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one (CID 11691684) is 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one?
The canonical SMILES for 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one is C=CCc1c(OCC#CCOc2ccc(Cl)cc2Cl)c2cccnc2n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one?
The InChIKey is BVSOYLFQXHHRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O3/c1-2-9-22-25(34-17-7-6-16-33-24-14-13-19(28)18-23(24)29)21-12-8-15-30-26(21)31(27(22)32)20-10-4-3-5-11-20/h2-5,8,10-15,18H,1,9,16-17H2.
What are the key properties of 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one?
4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one has a molecular weight of 491.37 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenoxy)but-2-ynoxy]-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 11691684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).