azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate

C18H17BrN2O4 — CID 158465332

IUPACazanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate
SMILESO=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1[O-].[NH4+]
InChIInChI=1S/C18H14BrNO4.H3N/c19-12-2-4-13(5-3-12)20-10-14-6-8-17(24-14)11-1-7-16(21)15(9-11)18(22)23;/h1-9,20-21H,10H2,(H,22,23);1H3
InChIKeyMVHXINROGSSELN-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.47
Rot. Bonds5

About azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate

azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate (PubChem CID 158465332) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate.

Molecular Properties

Compound Nameazanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate
PubChem CID158465332
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Nameazanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate
SMILESO=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1[O-].[NH4+]
InChIInChI=1S/C18H14BrNO4.H3N/c19-12-2-4-13(5-3-12)20-10-14-6-8-17(24-14)11-1-7-16(21)15(9-11)18(22)23;/h1-9,20-21H,10H2,(H,22,23);1H3
InChIKeyMVHXINROGSSELN-UHFFFAOYSA-N
XLogP4.47
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476
2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
CID 17058489
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
CID 51051706
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2,2-diphenylacetamide
CID 17335196
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-chlorobenzamide
CID 9204124
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-fluorobenzamide
CID 9204118
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638

Frequently Asked Questions

What is the IUPAC name of azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate?
The IUPAC name of azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate (CID 158465332) is azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate.
What is the SMILES notation for azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate?
The canonical SMILES for azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate is O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1[O-].[NH4+].
What is the InChIKey of azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate?
The InChIKey is MVHXINROGSSELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4.H3N/c19-12-2-4-13(5-3-12)20-10-14-6-8-17(24-14)11-1-7-16(21)15(9-11)18(22)23;/h1-9,20-21H,10H2,(H,22,23);1H3.
What are the key properties of azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate?
azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate has a molecular weight of 405.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate is sourced from PubChem (CID 158465332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).