1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one

C23H19Cl2NO2 — CID 3681589

IUPAC1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(NC=CC(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C23H19Cl2NO2/c1-16-5-9-20(10-6-16)26-12-11-23(27)17-3-2-4-21(13-17)28-15-18-7-8-19(24)14-22(18)25/h2-14,26H,15H2,1H3
InChIKeyLKJXNKMPEQAALV-UHFFFAOYSA-N
MW412.32 g/mol
LogP6.69
Rot. Bonds7

About 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one

1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one (PubChem CID 3681589) has the molecular formula C23H19Cl2NO2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one
PubChem CID3681589
Molecular FormulaC23H19Cl2NO2
Molecular Weight412.32 g/mol
Exact Mass411.08
IUPAC Name1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(NC=CC(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C23H19Cl2NO2/c1-16-5-9-20(10-6-16)26-12-11-23(27)17-3-2-4-21(13-17)28-15-18-7-8-19(24)14-22(18)25/h2-14,26H,15H2,1H3
InChIKeyLKJXNKMPEQAALV-UHFFFAOYSA-N
XLogP6.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 56.69
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

1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
CID 1477571
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(Z)-3-(3-chloroanilino)-1-(3-methylphenyl)prop-2-en-1-one
CID 18531505
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 51061496
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
2-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 83287859
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one?
The IUPAC name of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one (CID 3681589) is 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one?
The canonical SMILES for 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one is Cc1ccc(NC=CC(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one?
The InChIKey is LKJXNKMPEQAALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO2/c1-16-5-9-20(10-6-16)26-12-11-23(27)17-3-2-4-21(13-17)28-15-18-7-8-19(24)14-22(18)25/h2-14,26H,15H2,1H3.
What are the key properties of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one?
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one has a molecular weight of 412.32 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 3681589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).