propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate

C19H20BrF2NO3 — CID 89444122

IUPACpropan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate
SMILESCc1cc(Br)cc(N(C)c2c(F)ccc(OCC(=O)OC(C)C)c2F)c1
InChIInChI=1S/C19H20BrF2NO3/c1-11(2)26-17(24)10-25-16-6-5-15(21)19(18(16)22)23(4)14-8-12(3)7-13(20)9-14/h5-9,11H,10H2,1-4H3
InChIKeyMYNXUTHVTWJSRO-UHFFFAOYSA-N
MW428.27 g/mol
LogP5.13
Rot. Bonds6

About propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate

propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate (PubChem CID 89444122) has the molecular formula C19H20BrF2NO3 and a molecular weight of 428.27 g/mol. Its IUPAC name is propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate
PubChem CID89444122
Molecular FormulaC19H20BrF2NO3
Molecular Weight428.27 g/mol
Exact Mass427.06
IUPAC Namepropan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate
SMILESCc1cc(Br)cc(N(C)c2c(F)ccc(OCC(=O)OC(C)C)c2F)c1
InChIInChI=1S/C19H20BrF2NO3/c1-11(2)26-17(24)10-25-16-6-5-15(21)19(18(16)22)23(4)14-8-12(3)7-13(20)9-14/h5-9,11H,10H2,1-4H3
InChIKeyMYNXUTHVTWJSRO-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate (CID 89444122) is propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate is Cc1cc(Br)cc(N(C)c2c(F)ccc(OCC(=O)OC(C)C)c2F)c1.
What is the InChIKey of propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate?
The InChIKey is MYNXUTHVTWJSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2NO3/c1-11(2)26-17(24)10-25-16-6-5-15(21)19(18(16)22)23(4)14-8-12(3)7-13(20)9-14/h5-9,11H,10H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate?
propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate has a molecular weight of 428.27 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(3-bromo-N,5-dimethylanilino)-2,4-difluorophenoxy]acetate is sourced from PubChem (CID 89444122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).