[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

C20H21BrFNO5 — CID 42971508

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OCC
InChIInChI=1S/C20H21BrFNO5/c1-3-9-27-17-8-5-13(10-18(17)26-4-2)20(25)28-12-19(24)23-16-7-6-14(21)11-15(16)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyFDCTUSFDMSFATC-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.57
Rot. Bonds9

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (PubChem CID 42971508) has the molecular formula C20H21BrFNO5 and a molecular weight of 454.29 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
PubChem CID42971508
Molecular FormulaC20H21BrFNO5
Molecular Weight454.29 g/mol
Exact Mass453.06
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OCC
InChIInChI=1S/C20H21BrFNO5/c1-3-9-27-17-8-5-13(10-18(17)26-4-2)20(25)28-12-19(24)23-16-7-6-14(21)11-15(16)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyFDCTUSFDMSFATC-UHFFFAOYSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556805
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572691
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 29316134
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 2646544
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582246
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (CID 42971508) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OCC.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is FDCTUSFDMSFATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO5/c1-3-9-27-17-8-5-13(10-18(17)26-4-2)20(25)28-12-19(24)23-16-7-6-14(21)11-15(16)22/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 454.29 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 42971508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).