(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one

C19H21NO2 — CID 51045980

IUPAC(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
SMILESCOc1ccc(C)cc1N/C=C/C(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H21NO2/c1-13-5-7-15(3)16(11-13)18(21)9-10-20-17-12-14(2)6-8-19(17)22-4/h5-12,20H,1-4H3/b10-9+
InChIKeyLXCPPQOMCIWJKR-MDZDMXLPSA-N
MW295.38 g/mol
LogP4.43
Rot. Bonds5

About (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one

(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one (PubChem CID 51045980) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
PubChem CID51045980
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
SMILESCOc1ccc(C)cc1N/C=C/C(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H21NO2/c1-13-5-7-15(3)16(11-13)18(21)9-10-20-17-12-14(2)6-8-19(17)22-4/h5-12,20H,1-4H3/b10-9+
InChIKeyLXCPPQOMCIWJKR-MDZDMXLPSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.43
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-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126186705
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
CID 51045992
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
CID 46858448
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
methyl 3-(2-methoxy-5-methylanilino)but-2-enoate
CID 156769346
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one (CID 51045980) is (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one is COc1ccc(C)cc1N/C=C/C(=O)c1cc(C)ccc1C.
What is the InChIKey of (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one?
The InChIKey is LXCPPQOMCIWJKR-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-5-7-15(3)16(11-13)18(21)9-10-20-17-12-14(2)6-8-19(17)22-4/h5-12,20H,1-4H3/b10-9+.
What are the key properties of (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one?
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one has a molecular weight of 295.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).