4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol

C27H31NO3 — CID 67847155

IUPAC4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(O)CN(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-4-26(20-8-6-5-7-9-20)27(21-10-14-23(29)15-11-21)22-12-16-25(17-13-22)31-19-24(30)18-28(2)3/h5-17,24,29-30H,4,18-19H2,1-3H3/b27-26-
InChIKeyPSCRWIBCYYAWLS-RQZHXJHFSA-N
MW417.55 g/mol
LogP5.06
Rot. Bonds9

About 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 67847155) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID67847155
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(O)CN(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-4-26(20-8-6-5-7-9-20)27(21-10-14-23(29)15-11-21)22-12-16-25(17-13-22)31-19-24(30)18-28(2)3/h5-17,24,29-30H,4,18-19H2,1-3H3/b27-26-
InChIKeyPSCRWIBCYYAWLS-RQZHXJHFSA-N
XLogP5.06
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67846760
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798
4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67846690
4-[(Z)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenol;ethane
CID 143870397
4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847089
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
CID 67846665
1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 67847155) is 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(O)CN(C)C)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is PSCRWIBCYYAWLS-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H31NO3/c1-4-26(20-8-6-5-7-9-20)27(21-10-14-23(29)15-11-21)22-12-16-25(17-13-22)31-19-24(30)18-28(2)3/h5-17,24,29-30H,4,18-19H2,1-3H3/b27-26-.
What are the key properties of 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 417.55 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 67847155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).