[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate

C17H14FN3O3 — CID 3132192

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
SMILESO=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)16(22)11-24-17(23)9-10-21-15-4-2-1-3-14(15)19-20-21/h1-8H,9-11H2
InChIKeyFRLOXIGXSFMMCC-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.39
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate (PubChem CID 3132192) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
PubChem CID3132192
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
SMILESO=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)16(22)11-24-17(23)9-10-21-15-4-2-1-3-14(15)19-20-21/h1-8H,9-11H2
InChIKeyFRLOXIGXSFMMCC-UHFFFAOYSA-N
XLogP2.39
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
CID 1424762
2-(4-fluorophenyl)-2-oxoethyl 1H-benzotriazol-1-ylacetate
CID 951091
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
Benzotriazol-1-yl-acetic acid 2-(3,4-dichloro-phenyl)-2-oxo-ethyl ester
CID 1139588
Benzotriazol-1-yl-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 802044
methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
CID 2823339
Benzotriazol-1-yl-acetic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
CID 802047
1-(1H-1,2,3-benzotriazol-1-yl)acetone O-(2-methylbenzoyl)oxime
CID 5415523
({[(2Z)-1-(1H-benzotriazol-1-yl)propan-2-ylidene]amino}oxy)(2,6-difluorophenyl)methanone
CID 17743558
3-(Benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate
CID 45157779
Benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate
CID 154732737

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate (CID 3132192) is [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate is O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The InChIKey is FRLOXIGXSFMMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)16(22)11-24-17(23)9-10-21-15-4-2-1-3-14(15)19-20-21/h1-8H,9-11H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate has a molecular weight of 327.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate is sourced from PubChem (CID 3132192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).