(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C17H15Cl2NO3 — CID 2289698

IUPAC(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1OC
InChIInChI=1S/C17H15Cl2NO3/c1-22-15-7-6-11(10-16(15)23-2)14(21)8-9-20-13-5-3-4-12(18)17(13)19/h3-10,20H,1-2H3/b9-8+
InChIKeyFYECJLVCKYPDIY-CMDGGOBGSA-N
MW352.22 g/mol
LogP4.82
Rot. Bonds6

About (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 2289698) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID2289698
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1OC
InChIInChI=1S/C17H15Cl2NO3/c1-22-15-7-6-11(10-16(15)23-2)14(21)8-9-20-13-5-3-4-12(18)17(13)19/h3-10,20H,1-2H3/b9-8+
InChIKeyFYECJLVCKYPDIY-CMDGGOBGSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.82
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

(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5343902
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
CID 51045822

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 2289698) is (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1OC.
What is the InChIKey of (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FYECJLVCKYPDIY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-22-15-7-6-11(10-16(15)23-2)14(21)8-9-20-13-5-3-4-12(18)17(13)19/h3-10,20H,1-2H3/b9-8+.
What are the key properties of (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 352.22 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2289698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).