(2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate

C21H12ClFO3 — CID 1293735

IUPAC(2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc2c(c1)-c1ccccc1C2=O
InChIInChI=1S/C21H12ClFO3/c22-18-6-3-7-19(23)17(18)11-26-21(25)12-8-9-15-16(10-12)13-4-1-2-5-14(13)20(15)24/h1-10H,11H2
InChIKeyVUBMASULPQIBJO-UHFFFAOYSA-N
MW366.78 g/mol
LogP5.05
Rot. Bonds3

About (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate

(2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate (PubChem CID 1293735) has the molecular formula C21H12ClFO3 and a molecular weight of 366.78 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate
PubChem CID1293735
Molecular FormulaC21H12ClFO3
Molecular Weight366.78 g/mol
Exact Mass366.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc2c(c1)-c1ccccc1C2=O
InChIInChI=1S/C21H12ClFO3/c22-18-6-3-7-19(23)17(18)11-26-21(25)12-8-9-15-16(10-12)13-4-1-2-5-14(13)20(15)24/h1-10H,11H2
InChIKeyVUBMASULPQIBJO-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.78
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate (CID 1293735) is (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate is O=C(OCc1c(F)cccc1Cl)c1ccc2c(c1)-c1ccccc1C2=O.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate?
The InChIKey is VUBMASULPQIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFO3/c22-18-6-3-7-19(23)17(18)11-26-21(25)12-8-9-15-16(10-12)13-4-1-2-5-14(13)20(15)24/h1-10H,11H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate?
(2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate has a molecular weight of 366.78 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 9-oxofluorene-3-carboxylate is sourced from PubChem (CID 1293735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).