[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium

C37H31NO4P+ — CID 23315134

IUPAC[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
SMILESCOC(=O)CC(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H31NO4P/c1-42-35(39)25-34(38-36(40)32-19-11-12-20-33(32)37(38)41)28-23-21-27(22-24-28)26-43(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,34H,25-26H2,1H3/q+1
InChIKeyRQQSVYCLSLVZFU-UHFFFAOYSA-N
MW584.63 g/mol
LogP6.08
Rot. Bonds9

About [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium

[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium (PubChem CID 23315134) has the molecular formula C37H31NO4P+ and a molecular weight of 584.63 g/mol. Its IUPAC name is [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
PubChem CID23315134
Molecular FormulaC37H31NO4P+
Molecular Weight584.63 g/mol
Exact Mass584.20
IUPAC Name[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
SMILESCOC(=O)CC(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H31NO4P/c1-42-35(39)25-34(38-36(40)32-19-11-12-20-33(32)37(38)41)28-23-21-27(22-24-28)26-43(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,34H,25-26H2,1H3/q+1
InChIKeyRQQSVYCLSLVZFU-UHFFFAOYSA-N
XLogP6.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 25419800
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1330031
3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
CID 3581197
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7332925
methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19690185

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium?
The IUPAC name of [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium (CID 23315134) is [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium is COC(=O)CC(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium?
The InChIKey is RQQSVYCLSLVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO4P/c1-42-35(39)25-34(38-36(40)32-19-11-12-20-33(32)37(38)41)28-23-21-27(22-24-28)26-43(29-13-5-2-6-14-29,30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,34H,25-26H2,1H3/q+1.
What are the key properties of [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium?
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium has a molecular weight of 584.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 23315134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).