(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate

C21H16FNO3 — CID 58817171

IUPAC(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate
SMILESCN1c2ccccc2C(C(=O)Oc2cc(O)cc(F)c2)c2ccccc21
InChIInChI=1S/C21H16FNO3/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(25)26-15-11-13(22)10-14(24)12-15/h2-12,20,24H,1H3
InChIKeyYRIOHQYTZOBBCI-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.35
Rot. Bonds2

About (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate

(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate (PubChem CID 58817171) has the molecular formula C21H16FNO3 and a molecular weight of 349.36 g/mol. Its IUPAC name is (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate
PubChem CID58817171
Molecular FormulaC21H16FNO3
Molecular Weight349.36 g/mol
Exact Mass349.11
IUPAC Name(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate
SMILESCN1c2ccccc2C(C(=O)Oc2cc(O)cc(F)c2)c2ccccc21
InChIInChI=1S/C21H16FNO3/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(25)26-15-11-13(22)10-14(24)12-15/h2-12,20,24H,1H3
InChIKeyYRIOHQYTZOBBCI-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate?
The IUPAC name of (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate (CID 58817171) is (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate.
What is the SMILES notation for (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate?
The canonical SMILES for (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate is CN1c2ccccc2C(C(=O)Oc2cc(O)cc(F)c2)c2ccccc21.
What is the InChIKey of (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate?
The InChIKey is YRIOHQYTZOBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(25)26-15-11-13(22)10-14(24)12-15/h2-12,20,24H,1H3.
What are the key properties of (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate?
(3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-hydroxyphenyl) 10-methyl-9H-acridine-9-carboxylate is sourced from PubChem (CID 58817171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).