(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one

C21H25NO3 — CID 139030217

IUPAC(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(OC)c(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO3/c1-21(2,3)16-8-6-15(7-9-16)19(23)12-13-22-18-14-17(24-4)10-11-20(18)25-5/h6-14,22H,1-5H3/b13-12+
InChIKeyXJSFBDSPNCPPJB-OUKQBFOZSA-N
MW339.44 g/mol
LogP4.81
Rot. Bonds6

About (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one

(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one (PubChem CID 139030217) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
PubChem CID139030217
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(OC)c(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO3/c1-21(2,3)16-8-6-15(7-9-16)19(23)12-13-22-18-14-17(24-4)10-11-20(18)25-5/h6-14,22H,1-5H3/b13-12+
InChIKeyXJSFBDSPNCPPJB-OUKQBFOZSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.81
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-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
CID 2188681
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
N'-(4-tert-butylbenzoyl)-2,5-dimethoxybenzohydrazide
CID 8639762
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
CID 70039083
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
N'-(4-tert-butylbenzoyl)-2,4-dimethoxybenzohydrazide
CID 7980035
3-(2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 799151
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-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one (CID 139030217) is (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one is COc1ccc(OC)c(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one?
The InChIKey is XJSFBDSPNCPPJB-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)16-8-6-15(7-9-16)19(23)12-13-22-18-14-17(24-4)10-11-20(18)25-5/h6-14,22H,1-5H3/b13-12+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one?
(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 139030217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).