dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C32H29BrNO5P — CID 11606938

IUPACdimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(C(C)=O)c1ccc(Br)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29BrNO5P/c1-23(35)34(25-21-19-24(33)20-22-25)29(31(36)38-2)30(32(37)39-3)40(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29H,1-3H3
InChIKeyBBWCTICVWVRVAE-UHFFFAOYSA-N
MW618.46 g/mol
LogP4.68
Rot. Bonds8

About dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 11606938) has the molecular formula C32H29BrNO5P and a molecular weight of 618.46 g/mol. Its IUPAC name is dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID11606938
Molecular FormulaC32H29BrNO5P
Molecular Weight618.46 g/mol
Exact Mass617.10
IUPAC Namedimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N(C(C)=O)c1ccc(Br)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29BrNO5P/c1-23(35)34(25-21-19-24(33)20-22-25)29(31(36)38-2)30(32(37)39-3)40(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29H,1-3H3
InChIKeyBBWCTICVWVRVAE-UHFFFAOYSA-N
XLogP4.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.46
LogP ≤ 54.68
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

dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
CID 12996557
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
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
dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 132560914
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
1-(4-bromophenyl)-3-methoxy-1-methylurea
CID 142707557

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 11606938) is dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(C(C(=O)OC)N(C(C)=O)c1ccc(Br)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is BBWCTICVWVRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrNO5P/c1-23(35)34(25-21-19-24(33)20-22-25)29(31(36)38-2)30(32(37)39-3)40(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29H,1-3H3.
What are the key properties of dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 618.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 11606938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).