(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C22H22Cl2N2O4 — CID 33173404

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-29-17-12-16(13-18(14-17)30-2)22(28)26-9-7-25(8-10-26)21(27)6-4-15-3-5-19(23)20(24)11-15/h3-6,11-14H,7-10H2,1-2H3/b6-4+
InChIKeyRAJWHJNUSMZSIM-GQCTYLIASA-N
MW449.33 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 33173404) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID33173404
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-29-17-12-16(13-18(14-17)30-2)22(28)26-9-7-25(8-10-26)21(27)6-4-15-3-5-19(23)20(24)11-15/h3-6,11-14H,7-10H2,1-2H3/b6-4+
InChIKeyRAJWHJNUSMZSIM-GQCTYLIASA-N
XLogP4.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
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-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46569965
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
2-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60605931
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 33173404) is (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(OC)cc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RAJWHJNUSMZSIM-GQCTYLIASA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-29-17-12-16(13-18(14-17)30-2)22(28)26-9-7-25(8-10-26)21(27)6-4-15-3-5-19(23)20(24)11-15/h3-6,11-14H,7-10H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 449.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 33173404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).