6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid

C17H11ClF3NO5 — CID 87595691

IUPAC6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(OCc2ccccn2)c2cc(Cl)ccc2o1
InChIInChI=1S/C15H10ClNO3.C2HF3O2/c16-10-4-5-13-12(7-10)14(8-15(18)20-13)19-9-11-3-1-2-6-17-11;3-2(4,5)1(6)7/h1-8H,9H2;(H,6,7)
InChIKeyBHDLQFGEPACZKU-UHFFFAOYSA-N
MW401.72 g/mol
LogP4.05
Rot. Bonds3

About 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid

6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid (PubChem CID 87595691) has the molecular formula C17H11ClF3NO5 and a molecular weight of 401.72 g/mol. Its IUPAC name is 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid
PubChem CID87595691
Molecular FormulaC17H11ClF3NO5
Molecular Weight401.72 g/mol
Exact Mass401.03
IUPAC Name6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(OCc2ccccn2)c2cc(Cl)ccc2o1
InChIInChI=1S/C15H10ClNO3.C2HF3O2/c16-10-4-5-13-12(7-10)14(8-15(18)20-13)19-9-11-3-1-2-6-17-11;3-2(4,5)1(6)7/h1-8H,9H2;(H,6,7)
InChIKeyBHDLQFGEPACZKU-UHFFFAOYSA-N
XLogP4.05
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid (CID 87595691) is 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(OCc2ccccn2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BHDLQFGEPACZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3.C2HF3O2/c16-10-4-5-13-12(7-10)14(8-15(18)20-13)19-9-11-3-1-2-6-17-11;3-2(4,5)1(6)7/h1-8H,9H2;(H,6,7).
What are the key properties of 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid?
6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 401.72 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87595691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).