[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate

C27H20N2O5 — CID 43043273

IUPAC[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate
SMILESC#Cc1cccc(NC(=O)C(Cc2ccc(OC(C)=O)cc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H20N2O5/c1-3-18-7-6-8-20(15-18)28-25(31)24(16-19-11-13-21(14-12-19)34-17(2)30)29-26(32)22-9-4-5-10-23(22)27(29)33/h1,4-15,24H,16H2,2H3,(H,28,31)
InChIKeyIZJXBKHHJWLZOT-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.44
Rot. Bonds6

About [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate

[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate (PubChem CID 43043273) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate
PubChem CID43043273
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate
SMILESC#Cc1cccc(NC(=O)C(Cc2ccc(OC(C)=O)cc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H20N2O5/c1-3-18-7-6-8-20(15-18)28-25(31)24(16-19-11-13-21(14-12-19)34-17(2)30)29-26(32)22-9-4-5-10-23(22)27(29)33/h1,4-15,24H,16H2,2H3,(H,28,31)
InChIKeyIZJXBKHHJWLZOT-UHFFFAOYSA-N
XLogP3.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-3-(2,4-dichloroanilino)-2-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]phenyl] acetate
CID 2536311
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4301086
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenylpropanamide
CID 55943302
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 4576679
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methylphenoxy)phenyl]-3-phenylpropanamide
CID 41178612
(2S)-2-amino-N-(3-ethynylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61148013
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1016516
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate?
The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate (CID 43043273) is [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate?
The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate is C#Cc1cccc(NC(=O)C(Cc2ccc(OC(C)=O)cc2)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate?
The InChIKey is IZJXBKHHJWLZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-3-18-7-6-8-20(15-18)28-25(31)24(16-19-11-13-21(14-12-19)34-17(2)30)29-26(32)22-9-4-5-10-23(22)27(29)33/h1,4-15,24H,16H2,2H3,(H,28,31).
What are the key properties of [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate?
[4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate has a molecular weight of 452.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-dioxoisoindol-2-yl)-3-(3-ethynylanilino)-3-oxopropyl]phenyl] acetate is sourced from PubChem (CID 43043273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).