ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate

C26H26NO5+ — CID 177153483

IUPACethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
SMILESCC.COC(=O)c1c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc2c[n+]1O
InChIInChI=1S/C24H20NO5.C2H6/c1-28-24(26)22-23(29-16-17-8-4-2-5-9-17)21-13-12-20(14-18(21)15-25(22)27)30-19-10-6-3-7-11-19;1-2/h2-15,27H,16H2,1H3;1-2H3/q+1;
InChIKeyPAGUVPYZYFGRRE-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.55
Rot. Bonds6

About ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate

ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate (PubChem CID 177153483) has the molecular formula C26H26NO5+ and a molecular weight of 432.50 g/mol. Its IUPAC name is ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
PubChem CID177153483
Molecular FormulaC26H26NO5+
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Nameethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
SMILESCC.COC(=O)c1c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc2c[n+]1O
InChIInChI=1S/C24H20NO5.C2H6/c1-28-24(26)22-23(29-16-17-8-4-2-5-9-17)21-13-12-20(14-18(21)15-25(22)27)30-19-10-6-3-7-11-19;1-2/h2-15,27H,16H2,1H3;1-2H3/q+1;
InChIKeyPAGUVPYZYFGRRE-UHFFFAOYSA-N
XLogP5.55
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
CID 177153484
2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid
CID 54112709
methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate
CID 70258261
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
1-[4-(4-phenylmethoxyphenoxy)phenoxy]propan-2-ylcarbamic acid
CID 67071566
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
CID 168874106
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
6-phenoxy-3-phenylmethoxyquinoline-2-carboxylic acid
CID 19692180

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate?
The IUPAC name of ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate (CID 177153483) is ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate is CC.COC(=O)c1c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc2c[n+]1O.
What is the InChIKey of ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate?
The InChIKey is PAGUVPYZYFGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO5.C2H6/c1-28-24(26)22-23(29-16-17-8-4-2-5-9-17)21-13-12-20(14-18(21)15-25(22)27)30-19-10-6-3-7-11-19;1-2/h2-15,27H,16H2,1H3;1-2H3/q+1;.
What are the key properties of ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate?
ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 177153483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).