[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

C27H24N2O5 — CID 42973921

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)C(=O)N(CCC#N)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-19(26(31)29(18-6-17-28)24-7-4-3-5-8-24)33-27(32)23-11-9-21(10-12-23)22-13-15-25(16-14-22)34-20(2)30/h3-5,7-16,19H,6,18H2,1-2H3
InChIKeyCXDVWGSJZZOOKQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.77
Rot. Bonds8

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 42973921) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID42973921
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)C(=O)N(CCC#N)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-19(26(31)29(18-6-17-28)24-7-4-3-5-8-24)33-27(32)23-11-9-21(10-12-23)22-13-15-25(16-14-22)34-20(2)30/h3-5,7-16,19H,6,18H2,1-2H3
InChIKeyCXDVWGSJZZOOKQ-UHFFFAOYSA-N
XLogP4.77
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 43023870
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634660
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 98614289
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (CID 42973921) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)C(=O)N(CCC#N)c3ccccc3)cc2)cc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is CXDVWGSJZZOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-19(26(31)29(18-6-17-28)24-7-4-3-5-8-24)33-27(32)23-11-9-21(10-12-23)22-13-15-25(16-14-22)34-20(2)30/h3-5,7-16,19H,6,18H2,1-2H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 456.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 42973921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).