(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one

C22H27NO2 — CID 51045668

IUPAC(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H27NO2/c1-4-5-16-25-21-12-8-19(9-13-21)22(24)14-15-23-20-10-6-18(7-11-20)17(2)3/h6-15,17,23H,4-5,16H2,1-3H3/b15-14+
InChIKeyVBARDUOUOVYKOK-CCEZHUSRSA-N
MW337.46 g/mol
LogP5.80
Rot. Bonds9

About (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one

(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one (PubChem CID 51045668) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
PubChem CID51045668
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H27NO2/c1-4-5-16-25-21-12-8-19(9-13-21)22(24)14-15-23-20-10-6-18(7-11-20)17(2)3/h6-15,17,23H,4-5,16H2,1-3H3/b15-14+
InChIKeyVBARDUOUOVYKOK-CCEZHUSRSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one
CID 102426316
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858548
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
4-propan-2-yl-N-(4-propoxyphenyl)benzamide
CID 17177442
3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
CID 88917724
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 46858431

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one (CID 51045668) is (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one is CCCCOc1ccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The InChIKey is VBARDUOUOVYKOK-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H27NO2/c1-4-5-16-25-21-12-8-19(9-13-21)22(24)14-15-23-20-10-6-18(7-11-20)17(2)3/h6-15,17,23H,4-5,16H2,1-3H3/b15-14+.
What are the key properties of (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one has a molecular weight of 337.46 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).