(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one

C22H19NO2 — CID 17088000

IUPAC(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO2/c1-17-7-9-18(10-8-17)22(24)15-16-23-19-11-13-21(14-12-19)25-20-5-3-2-4-6-20/h2-16,23H,1H3/b16-15+
InChIKeyPFDBLPCLRKCJJO-FOCLMDBBSA-N
MW329.40 g/mol
LogP5.60
Rot. Bonds6

About (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one (PubChem CID 17088000) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
PubChem CID17088000
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO2/c1-17-7-9-18(10-8-17)22(24)15-16-23-19-11-13-21(14-12-19)25-20-5-3-2-4-6-20/h2-16,23H,1H3/b16-15+
InChIKeyPFDBLPCLRKCJJO-FOCLMDBBSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.60
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)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 1481555
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one (CID 17088000) is (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
The InChIKey is PFDBLPCLRKCJJO-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H19NO2/c1-17-7-9-18(10-8-17)22(24)15-16-23-19-11-13-21(14-12-19)25-20-5-3-2-4-6-20/h2-16,23H,1H3/b16-15+.
What are the key properties of (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 17088000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).