3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

C19H15N3O4 — CID 54695507

IUPAC3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1ccc(N=[N+]=[N-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H15N3O4/c1-11(23)10-15(12-6-8-13(9-7-12)21-22-20)17-18(24)14-4-2-3-5-16(14)26-19(17)25/h2-9,15,24H,10H2,1H3
InChIKeyFWPUNFDNJSEWCA-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.55
Rot. Bonds5

About 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one (PubChem CID 54695507) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
PubChem CID54695507
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)CC(c1ccc(N=[N+]=[N-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H15N3O4/c1-11(23)10-15(12-6-8-13(9-7-12)21-22-20)17-18(24)14-4-2-3-5-16(14)26-19(17)25/h2-9,15,24H,10H2,1H3
InChIKeyFWPUNFDNJSEWCA-UHFFFAOYSA-N
XLogP4.55
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Acenocoumarol
CID 54676537
(R)-Acenocoumarol
CID 54699177
3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
3-[1-(4-Isopropyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485021
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
Nitrofarin
CID 54682134
2H-1-Benzopyran-2-one, 4-(acetyloxy)-3-(1-(4-nitrophenyl)-3-oxobutyl)-
CID 2825815
4-hydroxy-3-[1-(2-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
CID 54677754
Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907
Dicoumarol derivative, 8
CID 54734093
6-azido-3-(6-azido-4-hydroxy-2-oxo-2H-3-chromenylmethyl)-4-hydroxy-2H-2-chromenone
CID 54710283
4-Hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 137631661

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one (CID 54695507) is 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is CC(=O)CC(c1ccc(N=[N+]=[N-])cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
The InChIKey is FWPUNFDNJSEWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11(23)10-15(12-6-8-13(9-7-12)21-22-20)17-18(24)14-4-2-3-5-16(14)26-19(17)25/h2-9,15,24H,10H2,1H3.
What are the key properties of 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?
3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one has a molecular weight of 349.35 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-azidophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54695507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).