(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

C23H26ClNO3 — CID 138507968

IUPAC(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C)c(CN2CCCCC2)c(O)c1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C23H26ClNO3/c1-16-13-21(28-2)22(20(26)10-9-17-7-6-8-18(24)14-17)23(27)19(16)15-25-11-4-3-5-12-25/h6-10,13-14,27H,3-5,11-12,15H2,1-2H3/b10-9+
InChIKeyJZZPTTBWRJQZJM-MDZDMXLPSA-N
MW399.92 g/mol
LogP5.24
Rot. Bonds6

About (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 138507968) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID138507968
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C)c(CN2CCCCC2)c(O)c1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C23H26ClNO3/c1-16-13-21(28-2)22(20(26)10-9-17-7-6-8-18(24)14-17)23(27)19(16)15-25-11-4-3-5-12-25/h6-10,13-14,27H,3-5,11-12,15H2,1-2H3/b10-9+
InChIKeyJZZPTTBWRJQZJM-MDZDMXLPSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 138507968) is (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is COc1cc(C)c(CN2CCCCC2)c(O)c1C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is JZZPTTBWRJQZJM-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-16-13-21(28-2)22(20(26)10-9-17-7-6-8-18(24)14-17)23(27)19(16)15-25-11-4-3-5-12-25/h6-10,13-14,27H,3-5,11-12,15H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 399.92 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 138507968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).