methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate

C17H23BrFNO5 — CID 135304474

IUPACmethyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrFNO5/c1-17(2,3)25-16(22)20-7-5-6-8-24-14-10-13(19)12(18)9-11(14)15(21)23-4/h9-10H,5-8H2,1-4H3,(H,20,22)
InChIKeyNBVRIQPLMQNCQN-UHFFFAOYSA-N
MW420.28 g/mol
LogP4.06
Rot. Bonds7

About methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate

methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate (PubChem CID 135304474) has the molecular formula C17H23BrFNO5 and a molecular weight of 420.28 g/mol. Its IUPAC name is methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
PubChem CID135304474
Molecular FormulaC17H23BrFNO5
Molecular Weight420.28 g/mol
Exact Mass419.07
IUPAC Namemethyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrFNO5/c1-17(2,3)25-16(22)20-7-5-6-8-24-14-10-13(19)12(18)9-11(14)15(21)23-4/h9-10H,5-8H2,1-4H3,(H,20,22)
InChIKeyNBVRIQPLMQNCQN-UHFFFAOYSA-N
XLogP4.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate with MolForge

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Related Compounds

methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
methyl 5-bromo-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorobenzoate
CID 163395148
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate?
The IUPAC name of methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate (CID 135304474) is methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate.
What is the SMILES notation for methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate?
The canonical SMILES for methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate is COC(=O)c1cc(Br)c(F)cc1OCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate?
The InChIKey is NBVRIQPLMQNCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO5/c1-17(2,3)25-16(22)20-7-5-6-8-24-14-10-13(19)12(18)9-11(14)15(21)23-4/h9-10H,5-8H2,1-4H3,(H,20,22).
What are the key properties of methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate?
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate has a molecular weight of 420.28 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate is sourced from PubChem (CID 135304474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).