dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

C39H35N2O6P — CID 25179818

IUPACdimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(/N=C/c1ccccc1OC)C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35N2O6P/c1-45-34-27-17-16-20-30(34)28-40-41(37(42)29-18-8-4-9-19-29)35(38(43)46-2)36(39(44)47-3)48(31-21-10-5-11-22-31,32-23-12-6-13-24-32)33-25-14-7-15-26-33/h4-28,35H,1-3H3/b40-28+
InChIKeyDYGGXFZNZKKVPS-JFXHSDHMSA-N
MW658.69 g/mol
LogP5.05
Rot. Bonds11

About dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 25179818) has the molecular formula C39H35N2O6P and a molecular weight of 658.69 g/mol. Its IUPAC name is dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID25179818
Molecular FormulaC39H35N2O6P
Molecular Weight658.69 g/mol
Exact Mass658.22
IUPAC Namedimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(/N=C/c1ccccc1OC)C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35N2O6P/c1-45-34-27-17-16-20-30(34)28-40-41(37(42)29-18-8-4-9-19-29)35(38(43)46-2)36(39(44)47-3)48(31-21-10-5-11-22-31,32-23-12-6-13-24-32)33-25-14-7-15-26-33/h4-28,35H,1-3H3/b40-28+
InChIKeyDYGGXFZNZKKVPS-JFXHSDHMSA-N
XLogP5.05
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11204537
dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11606938
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
dimethyl 2-[(2E)-2-(2-methoxy-2-oxoethylidene)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 139229199
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate
CID 177404478
2-methoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 5334215
N'-[(E)-(2-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 46741715
N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215609
3,5-dimethoxy-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5427560
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 25179818) is dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(C(C(=O)OC)N(/N=C/c1ccccc1OC)C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is DYGGXFZNZKKVPS-JFXHSDHMSA-N. The full InChI is InChI=1S/C39H35N2O6P/c1-45-34-27-17-16-20-30(34)28-40-41(37(42)29-18-8-4-9-19-29)35(38(43)46-2)36(39(44)47-3)48(31-21-10-5-11-22-31,32-23-12-6-13-24-32)33-25-14-7-15-26-33/h4-28,35H,1-3H3/b40-28+.
What are the key properties of dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 658.69 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 25179818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).