1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one

C18H13F3O4 — CID 167299955

IUPAC1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
SMILESCCCc1ccc2ccc3oc(=O)c(C(=O)C(F)(F)F)c(O)c3c2c1
InChIInChI=1S/C18H13F3O4/c1-2-3-9-4-5-10-6-7-12-13(11(10)8-9)15(22)14(17(24)25-12)16(23)18(19,20)21/h4-8,22H,2-3H2,1H3
InChIKeyYZJNIFAJDPNDBY-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.35
Rot. Bonds3

About 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one

1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one (PubChem CID 167299955) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
PubChem CID167299955
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
SMILESCCCc1ccc2ccc3oc(=O)c(C(=O)C(F)(F)F)c(O)c3c2c1
InChIInChI=1S/C18H13F3O4/c1-2-3-9-4-5-10-6-7-12-13(11(10)8-9)15(22)14(17(24)25-12)16(23)18(19,20)21/h4-8,22H,2-3H2,1H3
InChIKeyYZJNIFAJDPNDBY-UHFFFAOYSA-N
XLogP4.35
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
The IUPAC name of 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one (CID 167299955) is 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one is CCCc1ccc2ccc3oc(=O)c(C(=O)C(F)(F)F)c(O)c3c2c1.
What is the InChIKey of 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
The InChIKey is YZJNIFAJDPNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-2-3-9-4-5-10-6-7-12-13(11(10)8-9)15(22)14(17(24)25-12)16(23)18(19,20)21/h4-8,22H,2-3H2,1H3.
What are the key properties of 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one has a molecular weight of 350.29 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one is sourced from PubChem (CID 167299955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).