3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile

C19H15NO4 — CID 54688891

IUPAC3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C19H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-8-16-18(21)15-7-1-2-9-17(15)24-19(16)22/h1-3,5-7,9,11,21H,4,8,10H2
InChIKeyZLSNKTCBGPUFEX-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.38
Rot. Bonds5

About 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile

3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile (PubChem CID 54688891) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile
PubChem CID54688891
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C19H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-8-16-18(21)15-7-1-2-9-17(15)24-19(16)22/h1-3,5-7,9,11,21H,4,8,10H2
InChIKeyZLSNKTCBGPUFEX-UHFFFAOYSA-N
XLogP3.38
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile (CID 54688891) is 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile is N#Cc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile?
The InChIKey is ZLSNKTCBGPUFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-8-16-18(21)15-7-1-2-9-17(15)24-19(16)22/h1-3,5-7,9,11,21H,4,8,10H2.
What are the key properties of 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile?
3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile has a molecular weight of 321.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 54688891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).