[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

C20H21BrNO4+ — CID 9001426

IUPAC[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@@H](C)c3ccc(OC)c(Br)c3)cc(=O)oc2c1
InChIInChI=1S/C20H20BrNO4/c1-12(13-4-7-18(25-3)17(21)8-13)22-11-14-9-20(23)26-19-10-15(24-2)5-6-16(14)19/h4-10,12,22H,11H2,1-3H3/p+1/t12-/m0/s1
InChIKeyJQBQHHWTGKJDFV-LBPRGKRZSA-O
MW419.30 g/mol
LogP3.40
Rot. Bonds6

About [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9001426) has the molecular formula C20H21BrNO4+ and a molecular weight of 419.30 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
PubChem CID9001426
Molecular FormulaC20H21BrNO4+
Molecular Weight419.30 g/mol
Exact Mass418.06
IUPAC Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@@H](C)c3ccc(OC)c(Br)c3)cc(=O)oc2c1
InChIInChI=1S/C20H20BrNO4/c1-12(13-4-7-18(25-3)17(21)8-13)22-11-14-9-20(23)26-19-10-15(24-2)5-6-16(14)19/h4-10,12,22H,11H2,1-3H3/p+1/t12-/m0/s1
InChIKeyJQBQHHWTGKJDFV-LBPRGKRZSA-O
XLogP3.40
TPSA65.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
CID 55628357

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (CID 9001426) is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is COc1ccc2c(C[NH2+][C@@H](C)c3ccc(OC)c(Br)c3)cc(=O)oc2c1.
What is the InChIKey of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is JQBQHHWTGKJDFV-LBPRGKRZSA-O. The full InChI is InChI=1S/C20H20BrNO4/c1-12(13-4-7-18(25-3)17(21)8-13)22-11-14-9-20(23)26-19-10-15(24-2)5-6-16(14)19/h4-10,12,22H,11H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 419.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9001426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).