4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride

C27H30ClNO3 — CID 162664318

IUPAC4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29NO3.ClH/c29-18-4-7-26(21-5-2-1-3-6-21)27(23-10-14-25(30)15-11-23)22-8-12-24(13-9-22)28-16-19-31-20-17-28;/h1-3,5-6,8-15,29-30H,4,7,16-20H2;1H/b27-26+;
InChIKeyRLTOTEOECPNTOL-JGUILPGDSA-N
MW451.99 g/mol
LogP5.38
Rot. Bonds7

About 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride

4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride (PubChem CID 162664318) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride
PubChem CID162664318
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29NO3.ClH/c29-18-4-7-26(21-5-2-1-3-6-21)27(23-10-14-25(30)15-11-23)22-8-12-24(13-9-22)28-16-19-31-20-17-28;/h1-3,5-6,8-15,29-30H,4,7,16-20H2;1H/b27-26+;
InChIKeyRLTOTEOECPNTOL-JGUILPGDSA-N
XLogP5.38
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride (CID 162664318) is 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride is Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride?
The InChIKey is RLTOTEOECPNTOL-JGUILPGDSA-N. The full InChI is InChI=1S/C27H29NO3.ClH/c29-18-4-7-26(21-5-2-1-3-6-21)27(23-10-14-25(30)15-11-23)22-8-12-24(13-9-22)28-16-19-31-20-17-28;/h1-3,5-6,8-15,29-30H,4,7,16-20H2;1H/b27-26+;.
What are the key properties of 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride?
4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride has a molecular weight of 451.99 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162664318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).