(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one

C20H23NO — CID 139030212

IUPAC(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO/c1-15-5-11-18(12-6-15)21-14-13-19(22)16-7-9-17(10-8-16)20(2,3)4/h5-14,21H,1-4H3/b14-13+
InChIKeyISZKBUONQAEGFS-BUHFOSPRSA-N
MW293.41 g/mol
LogP5.10
Rot. Bonds4

About (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one

(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one (PubChem CID 139030212) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
PubChem CID139030212
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO/c1-15-5-11-18(12-6-15)21-14-13-19(22)16-7-9-17(10-8-16)20(2,3)4/h5-14,21H,1-4H3/b14-13+
InChIKeyISZKBUONQAEGFS-BUHFOSPRSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 2267875
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 1369200
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one (CID 139030212) is (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one?
The InChIKey is ISZKBUONQAEGFS-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H23NO/c1-15-5-11-18(12-6-15)21-14-13-19(22)16-7-9-17(10-8-16)20(2,3)4/h5-14,21H,1-4H3/b14-13+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one?
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one has a molecular weight of 293.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 139030212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).