dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate

C22H19BrNO6+ — CID 54742420

IUPACdimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate
SMILESCOC(=O)/C(O)=C(\C(=O)OC)[n+]1cc2ccccc2c(Br)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3/p+1
InChIKeyVPUKVIBFOAOTFQ-UHFFFAOYSA-O
MW473.30 g/mol
LogP3.64
Rot. Bonds5

About dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate

dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate (PubChem CID 54742420) has the molecular formula C22H19BrNO6+ and a molecular weight of 473.30 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate
PubChem CID54742420
Molecular FormulaC22H19BrNO6+
Molecular Weight473.30 g/mol
Exact Mass472.04
IUPAC Namedimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate
SMILESCOC(=O)/C(O)=C(\C(=O)OC)[n+]1cc2ccccc2c(Br)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3/p+1
InChIKeyVPUKVIBFOAOTFQ-UHFFFAOYSA-O
XLogP3.64
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate
CID 54742419
dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate
CID 134924666
3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
CID 134913708
3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
CID 54728573
9,10-dibromo-2-(4-methoxyphenyl)anthracene
CID 59002235
9-bromo-2-methoxyanthracene
CID 11011618
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
(E)-3-[10-(4-methoxyphenyl)anthracen-9-yl]prop-2-enoic acid
CID 132506737
methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
CID 632599
tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate
CID 54720956
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate (CID 54742420) is dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate is COC(=O)/C(O)=C(\C(=O)OC)[n+]1cc2ccccc2c(Br)c1-c1ccc(OC)cc1.
What is the InChIKey of dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate?
The InChIKey is VPUKVIBFOAOTFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3/p+1.
What are the key properties of dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate?
dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate has a molecular weight of 473.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate is sourced from PubChem (CID 54742420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).