[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C27H22N2O5 — CID 42384931

IUPAC[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C27H22N2O5/c1-18-20-11-5-6-12-21(20)27(33)29(18)16-15-25(31)34-17-24(30)28-23-14-8-7-13-22(23)26(32)19-9-3-2-4-10-19/h2-14H,1,15-17H2,(H,28,30)
InChIKeyNRUZKEQZADHEEB-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.92
Rot. Bonds8

About [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 42384931) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID42384931
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C27H22N2O5/c1-18-20-11-5-6-12-21(20)27(33)29(18)16-15-25(31)34-17-24(30)28-23-14-8-7-13-22(23)26(32)19-9-3-2-4-10-19/h2-14H,1,15-17H2,(H,28,30)
InChIKeyNRUZKEQZADHEEB-UHFFFAOYSA-N
XLogP3.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495599
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42385366
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2114618
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388
[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51518213
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30393806
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
[2-(2-benzoylanilino)-2-oxoethyl] 4-methylbenzoate
CID 7695978
N-(2,3-dimethylphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 17435886
naphthalen-1-ylmethyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42384969
[2-(2-benzoylanilino)-2-oxoethyl] 2-aminobenzoate
CID 5155011
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 27926933

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 42384931) is [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is NRUZKEQZADHEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-18-20-11-5-6-12-21(20)27(33)29(18)16-15-25(31)34-17-24(30)28-23-14-8-7-13-22(23)26(32)19-9-3-2-4-10-19/h2-14H,1,15-17H2,(H,28,30).
What are the key properties of [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 454.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 42384931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).