[5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium

C18H21BrNO4+ — CID 163746373

IUPAC[5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium
SMILESCOc1cc(Br)c(CCC(Cc2ccc(O)cc2)C(N)=O)cc1[OH2+]
InChIInChI=1S/C18H20BrNO4/c1-24-17-10-15(19)12(9-16(17)22)4-5-13(18(20)23)8-11-2-6-14(21)7-3-11/h2-3,6-7,9-10,13,21-22H,4-5,8H2,1H3,(H2,20,23)/p+1
InChIKeyLMFQMQPAIHATEE-UHFFFAOYSA-O
MW395.27 g/mol
LogP2.88
Rot. Bonds7

About [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium

[5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium (PubChem CID 163746373) has the molecular formula C18H21BrNO4+ and a molecular weight of 395.27 g/mol. Its IUPAC name is [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium.

Molecular Properties

Compound Name[5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium
PubChem CID163746373
Molecular FormulaC18H21BrNO4+
Molecular Weight395.27 g/mol
Exact Mass394.06
IUPAC Name[5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium
SMILESCOc1cc(Br)c(CCC(Cc2ccc(O)cc2)C(N)=O)cc1[OH2+]
InChIInChI=1S/C18H20BrNO4/c1-24-17-10-15(19)12(9-16(17)22)4-5-13(18(20)23)8-11-2-6-14(21)7-3-11/h2-3,6-7,9-10,13,21-22H,4-5,8H2,1H3,(H2,20,23)/p+1
InChIKeyLMFQMQPAIHATEE-UHFFFAOYSA-O
XLogP2.88
TPSA95.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium?
The IUPAC name of [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium (CID 163746373) is [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium.
What is the SMILES notation for [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium?
The canonical SMILES for [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium is COc1cc(Br)c(CCC(Cc2ccc(O)cc2)C(N)=O)cc1[OH2+].
What is the InChIKey of [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium?
The InChIKey is LMFQMQPAIHATEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20BrNO4/c1-24-17-10-15(19)12(9-16(17)22)4-5-13(18(20)23)8-11-2-6-14(21)7-3-11/h2-3,6-7,9-10,13,21-22H,4-5,8H2,1H3,(H2,20,23)/p+1.
What are the key properties of [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium?
[5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium has a molecular weight of 395.27 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutyl]-4-bromo-2-methoxyphenyl]oxidanium is sourced from PubChem (CID 163746373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).