Coumatetralyl

C19H16O3 — CID 54678504

IUPAC4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one
SMILESC1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O
InChIInChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
InChIKeyULSLJYXHZDTLQK-UHFFFAOYSA-N
MW292.30 g/mol
LogP4.10
Rot. Bonds1

About Coumatetralyl

Coumatetralyl (PubChem CID 54678504) has the molecular formula C19H16O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one.

Molecular Properties

Compound NameCoumatetralyl
PubChem CID54678504
Molecular FormulaC19H16O3
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one
SMILESC1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O
InChIInChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
InChIKeyULSLJYXHZDTLQK-UHFFFAOYSA-N
XLogP4.10
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity481

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Coumatetralyl?
The IUPAC name of Coumatetralyl (CID 54678504) is 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one.
What is the SMILES notation for Coumatetralyl?
The canonical SMILES for Coumatetralyl is C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O.
What is the InChIKey of Coumatetralyl?
The InChIKey is ULSLJYXHZDTLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2.
What are the key properties of Coumatetralyl?
Coumatetralyl has a molecular weight of 292.30 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Coumatetralyl is sourced from PubChem (CID 54678504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).