2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate

C24H16ClFO4 — CID 90010398

IUPAC2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate
SMILESO=C(OCCc1oc2ccccc2c(=O)c1-c1cccc(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFO4/c25-17-10-8-15(9-11-17)24(28)29-13-12-21-22(16-4-3-5-18(26)14-16)23(27)19-6-1-2-7-20(19)30-21/h1-11,14H,12-13H2
InChIKeyOFKFSVPKGWTDNG-UHFFFAOYSA-N
MW422.84 g/mol
LogP5.65
Rot. Bonds5

About 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate

2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate (PubChem CID 90010398) has the molecular formula C24H16ClFO4 and a molecular weight of 422.84 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate
PubChem CID90010398
Molecular FormulaC24H16ClFO4
Molecular Weight422.84 g/mol
Exact Mass422.07
IUPAC Name2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate
SMILESO=C(OCCc1oc2ccccc2c(=O)c1-c1cccc(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFO4/c25-17-10-8-15(9-11-17)24(28)29-13-12-21-22(16-4-3-5-18(26)14-16)23(27)19-6-1-2-7-20(19)30-21/h1-11,14H,12-13H2
InChIKeyOFKFSVPKGWTDNG-UHFFFAOYSA-N
XLogP5.65
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate (CID 90010398) is 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate is O=C(OCCc1oc2ccccc2c(=O)c1-c1cccc(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate?
The InChIKey is OFKFSVPKGWTDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFO4/c25-17-10-8-15(9-11-17)24(28)29-13-12-21-22(16-4-3-5-18(26)14-16)23(27)19-6-1-2-7-20(19)30-21/h1-11,14H,12-13H2.
What are the key properties of 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate?
2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate has a molecular weight of 422.84 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 90010398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).