(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride

C25H31ClN2O4 — CID 6519175

IUPAC(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1
InChIInChI=1S/C25H30N2O4.ClH/c28-24(7-6-20-4-2-1-3-5-20)21-16-22(18-26-8-12-30-13-9-26)25(29)23(17-21)19-27-10-14-31-15-11-27;/h1-7,16-17,29H,8-15,18-19H2;1H/b7-6+;
InChIKeyLDMFYZJUNMMKFU-UHDJGPCESA-N
MW458.99 g/mol
LogP3.37
Rot. Bonds7

About (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride

(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride (PubChem CID 6519175) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride
PubChem CID6519175
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1
InChIInChI=1S/C25H30N2O4.ClH/c28-24(7-6-20-4-2-1-3-5-20)21-16-22(18-26-8-12-30-13-9-26)25(29)23(17-21)19-27-10-14-31-15-11-27;/h1-7,16-17,29H,8-15,18-19H2;1H/b7-6+;
InChIKeyLDMFYZJUNMMKFU-UHDJGPCESA-N
XLogP3.37
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride (CID 6519175) is (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/c1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is LDMFYZJUNMMKFU-UHDJGPCESA-N. The full InChI is InChI=1S/C25H30N2O4.ClH/c28-24(7-6-20-4-2-1-3-5-20)21-16-22(18-26-8-12-30-13-9-26)25(29)23(17-21)19-27-10-14-31-15-11-27;/h1-7,16-17,29H,8-15,18-19H2;1H/b7-6+;.
What are the key properties of (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride?
(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 6519175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).