[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate

C22H15BrO3 — CID 7662912

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H15BrO3/c23-18-6-3-5-17(11-18)22(25)26-13-21(24)16-9-8-15-10-14-4-1-2-7-19(14)20(15)12-16/h1-9,11-12H,10,13H2
InChIKeyXNYDZYVCCKXLPV-UHFFFAOYSA-N
MW407.26 g/mol
LogP5.06
Rot. Bonds4

About [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate (PubChem CID 7662912) has the molecular formula C22H15BrO3 and a molecular weight of 407.26 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
PubChem CID7662912
Molecular FormulaC22H15BrO3
Molecular Weight407.26 g/mol
Exact Mass406.02
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H15BrO3/c23-18-6-3-5-17(11-18)22(25)26-13-21(24)16-9-8-15-10-14-4-1-2-7-19(14)20(15)12-16/h1-9,11-12H,10,13H2
InChIKeyXNYDZYVCCKXLPV-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-cyanobenzoate
CID 29183065
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7502110
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723570
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2095942
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859801
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2445435
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7825922
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523919
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233811
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489133

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate (CID 7662912) is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is XNYDZYVCCKXLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO3/c23-18-6-3-5-17(11-18)22(25)26-13-21(24)16-9-8-15-10-14-4-1-2-7-19(14)20(15)12-16/h1-9,11-12H,10,13H2.
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 407.26 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 7662912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).