(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

C23H25Cl2NO3 — CID 44600770

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCCCC1
InChIInChI=1S/C23H25Cl2NO3/c1-2-29-23-14-22(28)19(12-17(23)15-26-10-4-3-5-11-26)21(27)9-7-16-6-8-18(24)13-20(16)25/h6-9,12-14,28H,2-5,10-11,15H2,1H3/b9-7+
InChIKeyLEXRMWNQBJDFHP-VQHVLOKHSA-N
MW434.36 g/mol
LogP5.98
Rot. Bonds7

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

(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 44600770) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID44600770
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCCCC1
InChIInChI=1S/C23H25Cl2NO3/c1-2-29-23-14-22(28)19(12-17(23)15-26-10-4-3-5-11-26)21(27)9-7-16-6-8-18(24)13-20(16)25/h6-9,12-14,28H,2-5,10-11,15H2,1H3/b9-7+
InChIKeyLEXRMWNQBJDFHP-VQHVLOKHSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.98
H-Bond Donors ≤ 51
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 (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 44600770) is (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCCCC1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is LEXRMWNQBJDFHP-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-2-29-23-14-22(28)19(12-17(23)15-26-10-4-3-5-11-26)21(27)9-7-16-6-8-18(24)13-20(16)25/h6-9,12-14,28H,2-5,10-11,15H2,1H3/b9-7+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 434.36 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 44600770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).