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

C22H18ClNO3 — CID 1193113

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C22H18ClNO3/c1-15-19(23)10-5-11-20(15)24-21(25)14-27-22(26)13-12-17-8-4-7-16-6-2-3-9-18(16)17/h2-13H,14H2,1H3,(H,24,25)/b13-12+
InChIKeyWQOBVTWPYMGANY-OUKQBFOZSA-N
MW379.84 g/mol
LogP5.00
Rot. Bonds5

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate (PubChem CID 1193113) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
PubChem CID1193113
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C22H18ClNO3/c1-15-19(23)10-5-11-20(15)24-21(25)14-27-22(26)13-12-17-8-4-7-16-6-2-3-9-18(16)17/h2-13H,14H2,1H3,(H,24,25)/b13-12+
InChIKeyWQOBVTWPYMGANY-OUKQBFOZSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 55.00
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-(2,3-dimethylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 1193097
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 733131
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 733137
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate (CID 1193113) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate is Cc1c(Cl)cccc1NC(=O)COC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate?
The InChIKey is WQOBVTWPYMGANY-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-15-19(23)10-5-11-20(15)24-21(25)14-27-22(26)13-12-17-8-4-7-16-6-2-3-9-18(16)17/h2-13H,14H2,1H3,(H,24,25)/b13-12+.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate has a molecular weight of 379.84 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 1193113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).