(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one

C21H19NO2 — CID 126186705

IUPAC(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
SMILESCOc1ccc(C)cc1N/C=C/C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H19NO2/c1-15-10-11-21(24-2)19(14-15)22-13-12-20(23)18-9-5-7-16-6-3-4-8-17(16)18/h3-14,22H,1-2H3/b13-12+
InChIKeySRYKKUHYDKOQOB-OUKQBFOZSA-N
MW317.39 g/mol
LogP4.97
Rot. Bonds5

About (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one

(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one (PubChem CID 126186705) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
PubChem CID126186705
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
SMILESCOc1ccc(C)cc1N/C=C/C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H19NO2/c1-15-10-11-21(24-2)19(14-15)22-13-12-20(23)18-9-5-7-16-6-3-4-8-17(16)18/h3-14,22H,1-2H3/b13-12+
InChIKeySRYKKUHYDKOQOB-OUKQBFOZSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.97
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

(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126185289
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
CID 126186117
(E)-N-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 24592972
N-(2-methoxy-4-methylphenyl)naphthalene-1-carboxamide
CID 66596351
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
CID 126182646
(E)-3-(3-fluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126184239
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
(E)-3-[3-[(1R)-1-hydroxyethyl]anilino]-1-naphthalen-1-ylprop-2-en-1-one
CID 126187703
N-(2-methoxy-5-methylphenyl)isoquinoline-8-carboxamide
CID 110860308

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one (CID 126186705) is (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one is COc1ccc(C)cc1N/C=C/C(=O)c1cccc2ccccc12.
What is the InChIKey of (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is SRYKKUHYDKOQOB-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H19NO2/c1-15-10-11-21(24-2)19(14-15)22-13-12-20(23)18-9-5-7-16-6-3-4-8-17(16)18/h3-14,22H,1-2H3/b13-12+.
What are the key properties of (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 317.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 126186705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).