4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C24H29Cl2N3O3 — CID 145048892

IUPAC4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(C)CC1.O=Cc1cc(-c2ccccc2Cl)c(Cl)cc1O
InChIInChI=1S/C13H8Cl2O2.C11H21N3O/c14-11-4-2-1-3-9(11)10-5-8(7-16)13(17)6-12(10)15;1-12(2)6-4-5-11(15)14-9-7-13(3)8-10-14/h1-7,17H;4-5H,6-10H2,1-3H3/b;5-4+
InChIKeyAXLVJOKIBKOXAB-RCKHEGBHSA-N
MW478.42 g/mol
LogP4.06
Rot. Bonds5

About 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one

4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 145048892) has the molecular formula C24H29Cl2N3O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID145048892
Molecular FormulaC24H29Cl2N3O3
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(C)CC1.O=Cc1cc(-c2ccccc2Cl)c(Cl)cc1O
InChIInChI=1S/C13H8Cl2O2.C11H21N3O/c14-11-4-2-1-3-9(11)10-5-8(7-16)13(17)6-12(10)15;1-12(2)6-4-5-11(15)14-9-7-13(3)8-10-14/h1-7,17H;4-5H,6-10H2,1-3H3/b;5-4+
InChIKeyAXLVJOKIBKOXAB-RCKHEGBHSA-N
XLogP4.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123239908
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
(E)-1-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154873024
(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154872105
(E)-4-(dimethylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-2-en-1-one
CID 166416165
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane
CID 144717640
(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 155523938
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 78794978
1-[4-[2-(2-chlorophenyl)-4-hydroxybenzoyl]piperazin-1-yl]prop-2-en-1-one
CID 121378032

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 145048892) is 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(C)CC1.O=Cc1cc(-c2ccccc2Cl)c(Cl)cc1O.
What is the InChIKey of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is AXLVJOKIBKOXAB-RCKHEGBHSA-N. The full InChI is InChI=1S/C13H8Cl2O2.C11H21N3O/c14-11-4-2-1-3-9(11)10-5-8(7-16)13(17)6-12(10)15;1-12(2)6-4-5-11(15)14-9-7-13(3)8-10-14/h1-7,17H;4-5H,6-10H2,1-3H3/b;5-4+.
What are the key properties of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 478.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 145048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).