9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one

C29H27N2O4+ — CID 91574832

IUPAC9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one
SMILESO=c1ccc2cc3ccoc3c(OCCC[n+]3ccc(NCCC=Cc4ccccc4)cc3)c2o1
InChIInChI=1S/C29H26N2O4/c32-26-11-10-23-21-24-14-20-34-27(24)29(28(23)35-26)33-19-6-16-31-17-12-25(13-18-31)30-15-5-4-9-22-7-2-1-3-8-22/h1-4,7-14,17-18,20-21H,5-6,15-16,19H2/p+1
InChIKeyWWRZFQIUZYVALO-UHFFFAOYSA-O
MW467.55 g/mol
LogP5.81
Rot. Bonds10

About 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one

9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one (PubChem CID 91574832) has the molecular formula C29H27N2O4+ and a molecular weight of 467.55 g/mol. Its IUPAC name is 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one
PubChem CID91574832
Molecular FormulaC29H27N2O4+
Molecular Weight467.55 g/mol
Exact Mass467.20
IUPAC Name9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one
SMILESO=c1ccc2cc3ccoc3c(OCCC[n+]3ccc(NCCC=Cc4ccccc4)cc3)c2o1
InChIInChI=1S/C29H26N2O4/c32-26-11-10-23-21-24-14-20-34-27(24)29(28(23)35-26)33-19-6-16-31-17-12-25(13-18-31)30-15-5-4-9-22-7-2-1-3-8-22/h1-4,7-14,17-18,20-21H,5-6,15-16,19H2/p+1
InChIKeyWWRZFQIUZYVALO-UHFFFAOYSA-O
XLogP5.81
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one (CID 91574832) is 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one is O=c1ccc2cc3ccoc3c(OCCC[n+]3ccc(NCCC=Cc4ccccc4)cc3)c2o1.
What is the InChIKey of 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one?
The InChIKey is WWRZFQIUZYVALO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O4/c32-26-11-10-23-21-24-14-20-34-27(24)29(28(23)35-26)33-19-6-16-31-17-12-25(13-18-31)30-15-5-4-9-22-7-2-1-3-8-22/h1-4,7-14,17-18,20-21H,5-6,15-16,19H2/p+1.
What are the key properties of 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one?
9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one has a molecular weight of 467.55 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(4-phenylbut-3-enylamino)pyridin-1-ium-1-yl]propoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 91574832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).