methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate

C19H17Br2FN2O5 — CID 177201580

IUPACmethyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate
SMILESCOC(=O)CC(C)Nc1cc(Br)c(C(=O)c2cc(F)ccc2C)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C19H17Br2FN2O5/c1-9-4-5-11(22)7-12(9)19(26)16-13(20)8-14(18(17(16)21)24(27)28)23-10(2)6-15(25)29-3/h4-5,7-8,10,23H,6H2,1-3H3
InChIKeyJHBDMNUXGLYLCX-UHFFFAOYSA-N
MW532.16 g/mol
LogP5.16
Rot. Bonds7

About methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate

methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate (PubChem CID 177201580) has the molecular formula C19H17Br2FN2O5 and a molecular weight of 532.16 g/mol. Its IUPAC name is methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate
PubChem CID177201580
Molecular FormulaC19H17Br2FN2O5
Molecular Weight532.16 g/mol
Exact Mass529.95
IUPAC Namemethyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate
SMILESCOC(=O)CC(C)Nc1cc(Br)c(C(=O)c2cc(F)ccc2C)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C19H17Br2FN2O5/c1-9-4-5-11(22)7-12(9)19(26)16-13(20)8-14(18(17(16)21)24(27)28)23-10(2)6-15(25)29-3/h4-5,7-8,10,23H,6H2,1-3H3
InChIKeyJHBDMNUXGLYLCX-UHFFFAOYSA-N
XLogP5.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone
CID 177201953
methyl 3-(4-fluoro-2-iodoanilino)butanoate
CID 79768929
(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
CID 170750903
methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
methyl 3-(4-bromo-3-methylanilino)butanoate
CID 43536661
2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol
CID 146219857
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
CID 150106289
methyl 2-[(5-fluoro-2-methylbenzoyl)-propan-2-ylamino]acetate
CID 60779527

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate?
The IUPAC name of methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate (CID 177201580) is methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate.
What is the SMILES notation for methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate?
The canonical SMILES for methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate is COC(=O)CC(C)Nc1cc(Br)c(C(=O)c2cc(F)ccc2C)c(Br)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate?
The InChIKey is JHBDMNUXGLYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2FN2O5/c1-9-4-5-11(22)7-12(9)19(26)16-13(20)8-14(18(17(16)21)24(27)28)23-10(2)6-15(25)29-3/h4-5,7-8,10,23H,6H2,1-3H3.
What are the key properties of methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate?
methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate has a molecular weight of 532.16 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dibromo-4-(5-fluoro-2-methylbenzoyl)-2-nitroanilino]butanoate is sourced from PubChem (CID 177201580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).