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

C23H23Cl2FN2O3 — CID 147851677

IUPAC3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cc(-c3cc(Cl)ccc3Cl)c(F)cc2OC)CC1
InChIInChI=1S/C23H23Cl2FN2O3/c1-3-22(29)27-8-10-28(11-9-27)23(30)7-4-15-12-18(20(26)14-21(15)31-2)17-13-16(24)5-6-19(17)25/h3,5-6,12-14H,1,4,7-11H2,2H3
InChIKeyHUYCSIMITVLDID-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.60
Rot. Bonds6

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

3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one (PubChem CID 147851677) has the molecular formula C23H23Cl2FN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
PubChem CID147851677
Molecular FormulaC23H23Cl2FN2O3
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Name3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cc(-c3cc(Cl)ccc3Cl)c(F)cc2OC)CC1
InChIInChI=1S/C23H23Cl2FN2O3/c1-3-22(29)27-8-10-28(11-9-27)23(30)7-4-15-12-18(20(26)14-21(15)31-2)17-13-16(24)5-6-19(17)25/h3,5-6,12-14H,1,4,7-11H2,2H3
InChIKeyHUYCSIMITVLDID-UHFFFAOYSA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.60
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-(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-(4-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 161316625
3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 157349051
3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 160507745
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-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-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
CID 55716290
3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 53013265
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
CID 134605304

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one (CID 147851677) is 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one is C=CC(=O)N1CCN(C(=O)CCc2cc(-c3cc(Cl)ccc3Cl)c(F)cc2OC)CC1.
What is the InChIKey of 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The InChIKey is HUYCSIMITVLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O3/c1-3-22(29)27-8-10-28(11-9-27)23(30)7-4-15-12-18(20(26)14-21(15)31-2)17-13-16(24)5-6-19(17)25/h3,5-6,12-14H,1,4,7-11H2,2H3.
What are the key properties of 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one has a molecular weight of 465.35 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 147851677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).