methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate

C40H33N2O5P+2 — CID 153305247

IUPACmethyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3ccc4c(c3)P(=O)(c3ccccc3)c3c[n+](Cc5ccc(COC=O)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C40H33N2O5P/c1-46-40(44)33-13-11-30(12-14-33)24-41-20-17-32(18-21-41)34-15-16-36-37-19-22-42(25-29-7-9-31(10-8-29)27-47-28-43)26-39(37)48(45,38(36)23-34)35-5-3-2-4-6-35/h2-23,26,28H,24-25,27H2,1H3/q+2
InChIKeyLOYNBZVZZUYURK-UHFFFAOYSA-N
MW652.69 g/mol
LogP5.10
Rot. Bonds10

About methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 153305247) has the molecular formula C40H33N2O5P+2 and a molecular weight of 652.69 g/mol. Its IUPAC name is methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID153305247
Molecular FormulaC40H33N2O5P+2
Molecular Weight652.69 g/mol
Exact Mass652.21
IUPAC Namemethyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3ccc4c(c3)P(=O)(c3ccccc3)c3c[n+](Cc5ccc(COC=O)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C40H33N2O5P/c1-46-40(44)33-13-11-30(12-14-33)24-41-20-17-32(18-21-41)34-15-16-36-37-19-22-42(25-29-7-9-31(10-8-29)27-47-28-43)26-39(37)48(45,38(36)23-34)35-5-3-2-4-6-35/h2-23,26,28H,24-25,27H2,1H3/q+2
InChIKeyLOYNBZVZZUYURK-UHFFFAOYSA-N
XLogP5.10
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

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2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate
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5-methyl-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-phenyl-5,11-diazonia-8λ5-phosphatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 8-oxide
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methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
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methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
methyl 4-(6-phenylmethoxy-3-pyridinyl)benzoate
CID 58748868
methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 153305247) is methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2ccc(-c3ccc4c(c3)P(=O)(c3ccccc3)c3c[n+](Cc5ccc(COC=O)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is LOYNBZVZZUYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N2O5P/c1-46-40(44)33-13-11-30(12-14-33)24-41-20-17-32(18-21-41)34-15-16-36-37-19-22-42(25-29-7-9-31(10-8-29)27-47-28-43)26-39(37)48(45,38(36)23-34)35-5-3-2-4-6-35/h2-23,26,28H,24-25,27H2,1H3/q+2.
What are the key properties of methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 652.69 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 153305247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).