dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate

C19H16NO5+ — CID 134924666

IUPACdimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate
SMILESCOC(=O)/C(O)=C(/C(=O)OC)[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C19H15NO5/c1-24-18(22)16(17(21)19(23)25-2)20-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)20/h3-11H,1-2H3/p+1
InChIKeyFCTDYFXLSBSBOH-UHFFFAOYSA-O
MW338.34 g/mol
LogP2.35
Rot. Bonds3

About dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate

dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate (PubChem CID 134924666) has the molecular formula C19H16NO5+ and a molecular weight of 338.34 g/mol. Its IUPAC name is dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate
PubChem CID134924666
Molecular FormulaC19H16NO5+
Molecular Weight338.34 g/mol
Exact Mass338.10
IUPAC Namedimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate
SMILESCOC(=O)/C(O)=C(/C(=O)OC)[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C19H15NO5/c1-24-18(22)16(17(21)19(23)25-2)20-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)20/h3-11H,1-2H3/p+1
InChIKeyFCTDYFXLSBSBOH-UHFFFAOYSA-O
XLogP2.35
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate
CID 54742420
(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate
CID 54742419
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
1-phenanthridin-5-ium-5-ylbutan-2-one
CID 172643796
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
CID 11948764
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135818816
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate
CID 87618745
methyl 4-methyl-2-naphthalen-1-ylpenta-2,3-dienoate
CID 141258687

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate (CID 134924666) is dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate is COC(=O)/C(O)=C(/C(=O)OC)[n+]1cc2ccccc2c2ccccc21.
What is the InChIKey of dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate?
The InChIKey is FCTDYFXLSBSBOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15NO5/c1-24-18(22)16(17(21)19(23)25-2)20-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)20/h3-11H,1-2H3/p+1.
What are the key properties of dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate?
dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate has a molecular weight of 338.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate is sourced from PubChem (CID 134924666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).