[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

C20H21BrFNO5 — CID 42969701

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C20H21BrFNO5/c1-4-9-27-18-14(21)10-13(11-17(18)26-3)20(25)28-12(2)19(24)23-16-8-6-5-7-15(16)22/h5-8,10-12H,4,9H2,1-3H3,(H,23,24)
InChIKeyYRTULWDERZINSU-UHFFFAOYSA-N
MW454.29 g/mol
LogP4.57
Rot. Bonds8

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 42969701) has the molecular formula C20H21BrFNO5 and a molecular weight of 454.29 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID42969701
Molecular FormulaC20H21BrFNO5
Molecular Weight454.29 g/mol
Exact Mass453.06
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C20H21BrFNO5/c1-4-9-27-18-14(21)10-13(11-17(18)26-3)20(25)28-12(2)19(24)23-16-8-6-5-7-15(16)22/h5-8,10-12H,4,9H2,1-3H3,(H,23,24)
InChIKeyYRTULWDERZINSU-UHFFFAOYSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42973698
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 46794748
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55526192
3-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 8869293
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
3-bromo-5-methoxy-4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 35865220
3-bromo-N-(2,4-difluorophenyl)-5-methoxy-4-propoxybenzamide
CID 4814298
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278224
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 42969701) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccccc2F)cc1OC.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is YRTULWDERZINSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO5/c1-4-9-27-18-14(21)10-13(11-17(18)26-3)20(25)28-12(2)19(24)23-16-8-6-5-7-15(16)22/h5-8,10-12H,4,9H2,1-3H3,(H,23,24).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 454.29 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 42969701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).