(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one

C20H23NO3 — CID 46858431

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H23NO3/c1-14(2)15-5-7-16(8-6-15)21-12-11-19(22)18-13-17(23-3)9-10-20(18)24-4/h5-14,21H,1-4H3/b12-11+
InChIKeyAYVMMGKVZIKOSR-VAWYXSNFSA-N
MW325.41 g/mol
LogP4.64
Rot. Bonds7

About (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one (PubChem CID 46858431) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
PubChem CID46858431
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H23NO3/c1-14(2)15-5-7-16(8-6-15)21-12-11-19(22)18-13-17(23-3)9-10-20(18)24-4/h5-14,21H,1-4H3/b12-11+
InChIKeyAYVMMGKVZIKOSR-VAWYXSNFSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
CID 46858448
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5416106
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991641
2,5-dimethoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 110761096
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one (CID 46858431) is (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The InChIKey is AYVMMGKVZIKOSR-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(2)15-5-7-16(8-6-15)21-12-11-19(22)18-13-17(23-3)9-10-20(18)24-4/h5-14,21H,1-4H3/b12-11+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one has a molecular weight of 325.41 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 46858431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).