4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane

C33H45NO2 — CID 145430219

IUPAC4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane
SMILESCC.CCCC.OCCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIInChI=1S/C27H29NO2.C4H10.C2H6/c29-17-5-4-8-26(21-6-2-1-3-7-21)27(23-13-15-25(30)16-14-23)22-11-9-20(10-12-22)24-18-28-19-24;1-3-4-2;1-2/h1-3,6-7,9-16,24,28-30H,4-5,8,17-19H2;3-4H2,1-2H3;1-2H3/b27-26+;;
InChIKeyIAPPJTHKSXLVHU-YOYNBWDYSA-N
MW487.73 g/mol
LogP8.03
Rot. Bonds9

About 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane

4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane (PubChem CID 145430219) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane.

Molecular Properties

Compound Name4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane
PubChem CID145430219
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane
SMILESCC.CCCC.OCCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIInChI=1S/C27H29NO2.C4H10.C2H6/c29-17-5-4-8-26(21-6-2-1-3-7-21)27(23-13-15-25(30)16-14-23)22-11-9-20(10-12-22)24-18-28-19-24;1-3-4-2;1-2/h1-3,6-7,9-16,24,28-30H,4-5,8,17-19H2;3-4H2,1-2H3;1-2H3/b27-26+;;
InChIKeyIAPPJTHKSXLVHU-YOYNBWDYSA-N
XLogP8.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol
CID 138493140
4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 176732433
4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162651623
(4Z,7Z,9E)-5-[4-(azetidin-3-yl)phenyl]-6-methylidene-4-phenylundeca-4,7,9-triene-1,9-diol
CID 167028428
4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162664318
4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-fluoro-2-phenylpent-1-enyl]phenol
CID 162672808
4-[(E)-5-hydroxy-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493121
3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;(E)-5-[4-(1-cyclopropylpyrrolidin-3-yl)phenyl]-5-(4-hydroxyphenyl)-4-phenylpent-4-enoic acid;3-[(E)-5-hydroxy-2-phenyl-1-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pent-1-enyl]phenol
CID 157236679
4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493073
4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493030
4-[(E)-5-hydroxy-2-phenyl-1-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pent-1-enyl]phenol;methane;methyl (Z)-5-(4-cyclobutylphenyl)-5-(4-methylphenyl)-4-phenylpent-4-enoate;methyl (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pent-4-enoate
CID 158843272
4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol
CID 155544192

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane?
The IUPAC name of 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane (CID 145430219) is 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane.
What is the SMILES notation for 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane?
The canonical SMILES for 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane is CC.CCCC.OCCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CNC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane?
The InChIKey is IAPPJTHKSXLVHU-YOYNBWDYSA-N. The full InChI is InChI=1S/C27H29NO2.C4H10.C2H6/c29-17-5-4-8-26(21-6-2-1-3-7-21)27(23-13-15-25(30)16-14-23)22-11-9-20(10-12-22)24-18-28-19-24;1-3-4-2;1-2/h1-3,6-7,9-16,24,28-30H,4-5,8,17-19H2;3-4H2,1-2H3;1-2H3/b27-26+;;.
What are the key properties of 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane?
4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane has a molecular weight of 487.73 g/mol, XLogP of 8.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-(azetidin-3-yl)phenyl]-6-hydroxy-2-phenylhex-1-enyl]phenol;butane;ethane is sourced from PubChem (CID 145430219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).