(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

C27H24N2O6 — CID 42974938

IUPAC(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C27H24N2O6/c1-3-34-23-14-13-18(16-29-25(31)20-11-7-8-12-21(20)26(29)32)15-22(23)27(33)35-17(2)24(30)28-19-9-5-4-6-10-19/h4-15,17H,3,16H2,1-2H3,(H,28,30)
InChIKeyDNYHKZHUPVXVRL-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.07
Rot. Bonds8

About (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (PubChem CID 42974938) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
PubChem CID42974938
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C27H24N2O6/c1-3-34-23-14-13-18(16-29-25(31)20-11-7-8-12-21(20)26(29)32)15-22(23)27(33)35-17(2)24(30)28-19-9-5-4-6-10-19/h4-15,17H,3,16H2,1-2H3,(H,28,30)
InChIKeyDNYHKZHUPVXVRL-UHFFFAOYSA-N
XLogP4.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691586
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(3-methylbutyl)benzamide
CID 26253288
[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691629
(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
CID 55328273
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55458253
[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691627
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4051388
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224613
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
N-cycloheptyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
CID 7927858

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (CID 42974938) is (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The InChIKey is DNYHKZHUPVXVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-3-34-23-14-13-18(16-29-25(31)20-11-7-8-12-21(20)26(29)32)15-22(23)27(33)35-17(2)24(30)28-19-9-5-4-6-10-19/h4-15,17H,3,16H2,1-2H3,(H,28,30).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate has a molecular weight of 472.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 42974938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).