(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate

C21H17NO3 — CID 733137

IUPAC(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C21H17NO3/c23-20(22-18-10-2-1-3-11-18)15-25-21(24)14-13-17-9-6-8-16-7-4-5-12-19(16)17/h1-14H,15H2,(H,22,23)/b14-13+
InChIKeyYXDACUHDJOKZHV-BUHFOSPRSA-N
MW331.37 g/mol
LogP4.03
Rot. Bonds5

About (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate

(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate (PubChem CID 733137) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
PubChem CID733137
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C21H17NO3/c23-20(22-18-10-2-1-3-11-18)15-25-21(24)14-13-17-9-6-8-16-7-4-5-12-19(16)17/h1-14H,15H2,(H,22,23)/b14-13+
InChIKeyYXDACUHDJOKZHV-BUHFOSPRSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.03
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-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 733131
[2-(4-ethoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5178027
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 1193097
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate?
The IUPAC name of (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate (CID 733137) is (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2ccccc12)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate?
The InChIKey is YXDACUHDJOKZHV-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H17NO3/c23-20(22-18-10-2-1-3-11-18)15-25-21(24)14-13-17-9-6-8-16-7-4-5-12-19(16)17/h1-14H,15H2,(H,22,23)/b14-13+.
What are the key properties of (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate?
(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate has a molecular weight of 331.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 733137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).