3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one

C23H19NO3 — CID 1481555

IUPAC3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
SMILESCC(=O)c1ccccc1NC=CC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c1-17(25)21-9-5-6-10-22(21)24-16-15-23(26)18-11-13-20(14-12-18)27-19-7-3-2-4-8-19/h2-16,24H,1H3
InChIKeyPQEKYPZFGGGWIB-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.49
Rot. Bonds7

About 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one

3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one (PubChem CID 1481555) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
PubChem CID1481555
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
SMILESCC(=O)c1ccccc1NC=CC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c1-17(25)21-9-5-6-10-22(21)24-16-15-23(26)18-11-13-20(14-12-18)27-19-7-3-2-4-8-19/h2-16,24H,1H3
InChIKeyPQEKYPZFGGGWIB-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.49
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

methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858582
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
3-(2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 799151
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate
CID 155926154
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-3-(2-phenoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 126069091
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one (CID 1481555) is 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one is CC(=O)c1ccccc1NC=CC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one?
The InChIKey is PQEKYPZFGGGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-17(25)21-9-5-6-10-22(21)24-16-15-23(26)18-11-13-20(14-12-18)27-19-7-3-2-4-8-19/h2-16,24H,1H3.
What are the key properties of 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one?
3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one has a molecular weight of 357.41 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 1481555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).