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

C23H24Cl2N2O3 — CID 157349051

IUPAC3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cc(-c3cccc(Cl)c3)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H24Cl2N2O3/c1-3-22(28)26-9-11-27(12-10-26)23(29)8-7-17-14-19(20(25)15-21(17)30-2)16-5-4-6-18(24)13-16/h3-6,13-15H,1,7-12H2,2H3
InChIKeyBHHSOFIXXPTFQZ-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.46
Rot. Bonds6

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

3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one (PubChem CID 157349051) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
PubChem CID157349051
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cc(-c3cccc(Cl)c3)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H24Cl2N2O3/c1-3-22(28)26-9-11-27(12-10-26)23(29)8-7-17-14-19(20(25)15-21(17)30-2)16-5-4-6-18(24)13-16/h3-6,13-15H,1,7-12H2,2H3
InChIKeyBHHSOFIXXPTFQZ-UHFFFAOYSA-N
XLogP4.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one (CID 157349051) is 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one is C=CC(=O)N1CCN(C(=O)CCc2cc(-c3cccc(Cl)c3)c(Cl)cc2OC)CC1.
What is the InChIKey of 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
The InChIKey is BHHSOFIXXPTFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-3-22(28)26-9-11-27(12-10-26)23(29)8-7-17-14-19(20(25)15-21(17)30-2)16-5-4-6-18(24)13-16/h3-6,13-15H,1,7-12H2,2H3.
What are the key properties of 3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one?
3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one has a molecular weight of 447.36 g/mol, XLogP of 4.46, 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-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 157349051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).