bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate

C23H27NO9 — CID 54690165

IUPACbis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate
SMILESCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)cc3c2OCOC3)c([O-])c1.OCC[NH2+]CCO
InChIInChI=1S/C19H16O7.C4H11NO2/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-6-12(19(22)23)7-13-9-25-10-26-18(11)13;6-3-1-5-2-4-7/h2-8,21H,9-10H2,1H3,(H,22,23);5-7H,1-4H2/b5-2+;
InChIKeyQMFKCNAMEYDSEL-DPZBITMOSA-N
MW461.47 g/mol
LogP-0.24
Rot. Bonds9

About bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate

bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate (PubChem CID 54690165) has the molecular formula C23H27NO9 and a molecular weight of 461.47 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate
PubChem CID54690165
Molecular FormulaC23H27NO9
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Namebis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate
SMILESCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)cc3c2OCOC3)c([O-])c1.OCC[NH2+]CCO
InChIInChI=1S/C19H16O7.C4H11NO2/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-6-12(19(22)23)7-13-9-25-10-26-18(11)13;6-3-1-5-2-4-7/h2-8,21H,9-10H2,1H3,(H,22,23);5-7H,1-4H2/b5-2+;
InChIKeyQMFKCNAMEYDSEL-DPZBITMOSA-N
XLogP-0.24
TPSA162.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid
CID 3741484
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 42647939
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-en-1-one
CID 24513452
4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate
CID 54710111
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400
(E)-1-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68747128

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate?
The IUPAC name of bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate (CID 54690165) is bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate is COc1ccc(C(=O)/C=C/c2cc(C(=O)O)cc3c2OCOC3)c([O-])c1.OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate?
The InChIKey is QMFKCNAMEYDSEL-DPZBITMOSA-N. The full InChI is InChI=1S/C19H16O7.C4H11NO2/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-6-12(19(22)23)7-13-9-25-10-26-18(11)13;6-3-1-5-2-4-7/h2-8,21H,9-10H2,1H3,(H,22,23);5-7H,1-4H2/b5-2+;.
What are the key properties of bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate?
bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate has a molecular weight of 461.47 g/mol, XLogP of -0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate is sourced from PubChem (CID 54690165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).