dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

C41H34NO5P — CID 11204537

IUPACdimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(C(=O)c1ccccc1)c1cccc2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H34NO5P/c1-46-40(44)37(42(39(43)31-19-7-3-8-20-31)36-29-17-21-30-18-15-16-28-35(30)36)38(41(45)47-2)48(32-22-9-4-10-23-32,33-24-11-5-12-25-33)34-26-13-6-14-27-34/h3-29,37H,1-2H3
InChIKeyFXWDFPAJRTZNPD-UHFFFAOYSA-N
MW651.70 g/mol
LogP6.37
Rot. Bonds9

About dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 11204537) has the molecular formula C41H34NO5P and a molecular weight of 651.70 g/mol. Its IUPAC name is dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID11204537
Molecular FormulaC41H34NO5P
Molecular Weight651.70 g/mol
Exact Mass651.22
IUPAC Namedimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(C(=O)c1ccccc1)c1cccc2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H34NO5P/c1-46-40(44)37(42(39(43)31-19-7-3-8-20-31)36-29-17-21-30-18-15-16-28-35(30)36)38(41(45)47-2)48(32-22-9-4-10-23-32,33-24-11-5-12-25-33)34-26-13-6-14-27-34/h3-29,37H,1-2H3
InChIKeyFXWDFPAJRTZNPD-UHFFFAOYSA-N
XLogP6.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-naphthalen-1-ylbenzamide
CID 47382605
dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11606938
dimethyl 2-[benzoyl-[(E)-(2-methoxyphenyl)methylideneamino]amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 25179818
dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
CID 12996557
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
N-hydroxy-N-naphthalen-1-ylbenzamide
CID 12512835
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
3-ethyl-N-methyl-N-naphthalen-1-ylbenzamide
CID 90124264
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
dimethyl 2-[(2E)-2-(2-methoxy-2-oxoethylidene)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 139229199
4-benzamido-N-ethyl-N-naphthalen-1-ylbenzamide
CID 4940825

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 11204537) is dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(C(C(=O)OC)N(C(=O)c1ccccc1)c1cccc2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is FXWDFPAJRTZNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34NO5P/c1-46-40(44)37(42(39(43)31-19-7-3-8-20-31)36-29-17-21-30-18-15-16-28-35(30)36)38(41(45)47-2)48(32-22-9-4-10-23-32,33-24-11-5-12-25-33)34-26-13-6-14-27-34/h3-29,37H,1-2H3.
What are the key properties of dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 651.70 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 11204537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).