(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C21H17BrFNO6 — CID 16597412

IUPAC(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCc2ccc(F)cc2Br)cc1OC
InChIInChI=1S/C21H17BrFNO6/c1-27-18-9-14(21(26)30-11-12-5-6-13(23)8-15(12)22)16(10-19(18)28-2)24-20(25)17-4-3-7-29-17/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeySIDHGSOFJJYHOG-UHFFFAOYSA-N
MW478.27 g/mol
LogP4.81
Rot. Bonds7

About (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 16597412) has the molecular formula C21H17BrFNO6 and a molecular weight of 478.27 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID16597412
Molecular FormulaC21H17BrFNO6
Molecular Weight478.27 g/mol
Exact Mass477.02
IUPAC Name(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCc2ccc(F)cc2Br)cc1OC
InChIInChI=1S/C21H17BrFNO6/c1-27-18-9-14(21(26)30-11-12-5-6-13(23)8-15(12)22)16(10-19(18)28-2)24-20(25)17-4-3-7-29-17/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeySIDHGSOFJJYHOG-UHFFFAOYSA-N
XLogP4.81
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-carbonylamino)benzoate
CID 9139699
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 3998206
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 46605884
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 30758901
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534409
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2627097
N-[2-(2-chlorobenzoyl)-4,5-dimethoxyphenyl]furan-2-carboxamide
CID 2989497
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 46805830
(2-chloro-4-fluorophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534278
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 16597412) is (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2ccc(F)cc2Br)cc1OC.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is SIDHGSOFJJYHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO6/c1-27-18-9-14(21(26)30-11-12-5-6-13(23)8-15(12)22)16(10-19(18)28-2)24-20(25)17-4-3-7-29-17/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
(2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 478.27 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 16597412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).