3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one

C23H23Cl3N2O3 — CID 160507745

IUPAC3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cc(-c3cccc(Cl)c3Cl)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H23Cl3N2O3/c1-3-21(29)27-9-11-28(12-10-27)22(30)8-7-15-13-17(19(25)14-20(15)31-2)16-5-4-6-18(24)23(16)26/h3-6,13-14H,1,7-12H2,2H3
InChIKeyQSQDDHXQAYSPKA-UHFFFAOYSA-N
MW481.81 g/mol
LogP5.11
Rot. Bonds6

About 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one

3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one (PubChem CID 160507745) has the molecular formula C23H23Cl3N2O3 and a molecular weight of 481.81 g/mol. Its IUPAC name is 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
PubChem CID160507745
Molecular FormulaC23H23Cl3N2O3
Molecular Weight481.81 g/mol
Exact Mass480.08
IUPAC Name3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cc(-c3cccc(Cl)c3Cl)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H23Cl3N2O3/c1-3-21(29)27-9-11-28(12-10-27)22(30)8-7-15-13-17(19(25)14-20(15)31-2)16-5-4-6-18(24)23(16)26/h3-6,13-14H,1,7-12H2,2H3
InChIKeyQSQDDHXQAYSPKA-UHFFFAOYSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 157349051
3-[4-chloro-5-(4-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 161316625
3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 147851677
3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 162156175
3-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 159204080
3-[4-chloro-5-(2-chloro-4-fluorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 153073199
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 37350811
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one (CID 160507745) is 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one is C=CC(=O)N1CCN(C(=O)CCc2cc(-c3cccc(Cl)c3Cl)c(Cl)cc2OC)CC1.
What is the InChIKey of 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The InChIKey is QSQDDHXQAYSPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O3/c1-3-21(29)27-9-11-28(12-10-27)22(30)8-7-15-13-17(19(25)14-20(15)31-2)16-5-4-6-18(24)23(16)26/h3-6,13-14H,1,7-12H2,2H3.
What are the key properties of 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one has a molecular weight of 481.81 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 160507745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).