dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate

C34H29N2O7P — CID 12996557

IUPACdimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(C(C)=O)N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N2O7P/c1-23(37)35(36-31(38)27-21-13-14-22-28(27)32(36)39)29(33(40)42-2)30(34(41)43-3)44(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-22,29H,1-3H3
InChIKeyGCZSDRDKLHFZFZ-UHFFFAOYSA-N
MW608.59 g/mol
LogP2.93
Rot. Bonds8

About dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate

dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate (PubChem CID 12996557) has the molecular formula C34H29N2O7P and a molecular weight of 608.59 g/mol. Its IUPAC name is dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
PubChem CID12996557
Molecular FormulaC34H29N2O7P
Molecular Weight608.59 g/mol
Exact Mass608.17
IUPAC Namedimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(C(C)=O)N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N2O7P/c1-23(37)35(36-31(38)27-21-13-14-22-28(27)32(36)39)29(33(40)42-2)30(34(41)43-3)44(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-22,29H,1-3H3
InChIKeyGCZSDRDKLHFZFZ-UHFFFAOYSA-N
XLogP2.93
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11606938
dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11204537
dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 25179818
trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate
CID 10992758
dimethyl 2-[(2E)-2-(2-methoxy-2-oxoethylidene)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 139229199
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 132560914
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
[(Z)-3-[(1,3-dioxoisoindol-2-yl)-(4-nitrobenzoyl)amino]-1-hydroxy-1,4-dimethoxy-4-oxobut-1-en-2-yl]-triphenylphosphanium
CID 11320081
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate (CID 12996557) is dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate is COC(=O)C(C(C(=O)OC)N(C(C)=O)N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate?
The InChIKey is GCZSDRDKLHFZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N2O7P/c1-23(37)35(36-31(38)27-21-13-14-22-28(27)32(36)39)29(33(40)42-2)30(34(41)43-3)44(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-22,29H,1-3H3.
What are the key properties of dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate?
dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate has a molecular weight of 608.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate is sourced from PubChem (CID 12996557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).