[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate

C22H19NO3 — CID 733131

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H19NO3/c1-16-9-12-19(13-10-16)23-21(24)15-26-22(25)14-11-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,15H2,1H3,(H,23,24)
InChIKeyPQDYIBGVYVITAW-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.34
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate

[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate (PubChem CID 733131) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
PubChem CID733131
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H19NO3/c1-16-9-12-19(13-10-16)23-21(24)15-26-22(25)14-11-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,15H2,1H3,(H,23,24)
InChIKeyPQDYIBGVYVITAW-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 733137
[2-(4-ethoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5178027
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 1193097
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate (CID 733131) is [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)C=Cc2cccc3ccccc23)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate?
The InChIKey is PQDYIBGVYVITAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-16-9-12-19(13-10-16)23-21(24)15-26-22(25)14-11-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 733131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).