1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol

C31H38O5 — CID 157198404

IUPAC1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCC(O)COC(C)C)cc2)cc1
InChIInChI=1S/C31H38O5/c1-5-27(32)19-35-29-15-11-25(12-16-29)31(23(4)24-9-7-6-8-10-24)26-13-17-30(18-14-26)36-21-28(33)20-34-22(2)3/h6-18,22,27-28,32-33H,5,19-21H2,1-4H3/b31-23+
InChIKeyBAXOIXVZVACCHF-UQRQXUALSA-N
MW490.64 g/mol
LogP5.98
Rot. Bonds13

About 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol

1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol (PubChem CID 157198404) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol
PubChem CID157198404
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Name1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCC(O)COC(C)C)cc2)cc1
InChIInChI=1S/C31H38O5/c1-5-27(32)19-35-29-15-11-25(12-16-29)31(23(4)24-9-7-6-8-10-24)26-13-17-30(18-14-26)36-21-28(33)20-34-22(2)3/h6-18,22,27-28,32-33H,5,19-21H2,1-4H3/b31-23+
InChIKeyBAXOIXVZVACCHF-UQRQXUALSA-N
XLogP5.98
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 143919845
1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
CID 160581253
1-[4-[(1S)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988221
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
CID 7414829
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol (CID 157198404) is 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol is CCC(O)COc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCC(O)COC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol?
The InChIKey is BAXOIXVZVACCHF-UQRQXUALSA-N. The full InChI is InChI=1S/C31H38O5/c1-5-27(32)19-35-29-15-11-25(12-16-29)31(23(4)24-9-7-6-8-10-24)26-13-17-30(18-14-26)36-21-28(33)20-34-22(2)3/h6-18,22,27-28,32-33H,5,19-21H2,1-4H3/b31-23+.
What are the key properties of 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol?
1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol has a molecular weight of 490.64 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol is sourced from PubChem (CID 157198404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).