(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one

C22H18ClNO3 — CID 6306090

IUPAC(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
SMILESCOc1cccc(Oc2ccc(N/C=C/C(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H18ClNO3/c1-26-20-3-2-4-21(15-20)27-19-11-9-18(10-12-19)24-14-13-22(25)16-5-7-17(23)8-6-16/h2-15,24H,1H3/b14-13+
InChIKeyXHAZHIYSJIKVDA-BUHFOSPRSA-N
MW379.84 g/mol
LogP5.95
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one (PubChem CID 6306090) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
PubChem CID6306090
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
SMILESCOc1cccc(Oc2ccc(N/C=C/C(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H18ClNO3/c1-26-20-3-2-4-21(15-20)27-19-11-9-18(10-12-19)24-14-13-22(25)16-5-7-17(23)8-6-16/h2-15,24H,1H3/b14-13+
InChIKeyXHAZHIYSJIKVDA-BUHFOSPRSA-N
XLogP5.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.95
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)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
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
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
4-chloro-N'-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 6033190
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one (CID 6306090) is (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one is COc1cccc(Oc2ccc(N/C=C/C(=O)c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one?
The InChIKey is XHAZHIYSJIKVDA-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-26-20-3-2-4-21(15-20)27-19-11-9-18(10-12-19)24-14-13-22(25)16-5-7-17(23)8-6-16/h2-15,24H,1H3/b14-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one has a molecular weight of 379.84 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one is sourced from PubChem (CID 6306090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).