1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C24H27Cl2N3O3 — CID 123239908

IUPAC1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOc1cc(Cl)c(-c2ccccc2Cl)cc1C(=O)N1CCN(C(=O)C=CCN(C)C)CC1
InChIInChI=1S/C24H27Cl2N3O3/c1-27(2)10-6-9-23(30)28-11-13-29(14-12-28)24(31)19-15-18(21(26)16-22(19)32-3)17-7-4-5-8-20(17)25/h4-9,15-16H,10-14H2,1-3H3
InChIKeyCDEQHWHCBSDKJR-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.07
Rot. Bonds6

About 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 123239908) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID123239908
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Name1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOc1cc(Cl)c(-c2ccccc2Cl)cc1C(=O)N1CCN(C(=O)C=CCN(C)C)CC1
InChIInChI=1S/C24H27Cl2N3O3/c1-27(2)10-6-9-23(30)28-11-13-29(14-12-28)24(31)19-15-18(21(26)16-22(19)32-3)17-7-4-5-8-20(17)25/h4-9,15-16H,10-14H2,1-3H3
InChIKeyCDEQHWHCBSDKJR-UHFFFAOYSA-N
XLogP4.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 123239908) is 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1cc(Cl)c(-c2ccccc2Cl)cc1C(=O)N1CCN(C(=O)C=CCN(C)C)CC1.
What is the InChIKey of 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is CDEQHWHCBSDKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-27(2)10-6-9-23(30)28-11-13-29(14-12-28)24(31)19-15-18(21(26)16-22(19)32-3)17-7-4-5-8-20(17)25/h4-9,15-16H,10-14H2,1-3H3.
What are the key properties of 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 476.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 123239908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).