(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one

C23H26Cl2N2O3 — CID 155564827

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCNCC1C
InChIInChI=1S/C23H26Cl2N2O3/c1-3-30-23-12-22(29)19(10-17(23)14-27-9-8-26-13-15(27)2)21(28)7-5-16-4-6-18(24)11-20(16)25/h4-7,10-12,15,26,29H,3,8-9,13-14H2,1-2H3/b7-5+
InChIKeyPIRQMHYOSPIDAZ-FNORWQNLSA-N
MW449.38 g/mol
LogP4.79
Rot. Bonds7

About (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 155564827) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID155564827
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCNCC1C
InChIInChI=1S/C23H26Cl2N2O3/c1-3-30-23-12-22(29)19(10-17(23)14-27-9-8-26-13-15(27)2)21(28)7-5-16-4-6-18(24)11-20(16)25/h4-7,10-12,15,26,29H,3,8-9,13-14H2,1-2H3/b7-5+
InChIKeyPIRQMHYOSPIDAZ-FNORWQNLSA-N
XLogP4.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one (CID 155564827) is (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCNCC1C.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is PIRQMHYOSPIDAZ-FNORWQNLSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-3-30-23-12-22(29)19(10-17(23)14-27-9-8-26-13-15(27)2)21(28)7-5-16-4-6-18(24)11-20(16)25/h4-7,10-12,15,26,29H,3,8-9,13-14H2,1-2H3/b7-5+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 449.38 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155564827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).