2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol

C25H26O3 — CID 100937122

IUPAC2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol
SMILESC/C(=C\Cc1c(O)cccc1OCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C25H26O3/c1-20(17-27-18-21-9-4-2-5-10-21)15-16-23-24(26)13-8-14-25(23)28-19-22-11-6-3-7-12-22/h2-15,26H,16-19H2,1H3/b20-15+
InChIKeyKHRUNRWBFHBWMZ-HMMYKYKNSA-N
MW374.48 g/mol
LogP5.68
Rot. Bonds9

About 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol

2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol (PubChem CID 100937122) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol.

Molecular Properties

Compound Name2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol
PubChem CID100937122
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol
SMILESC/C(=C\Cc1c(O)cccc1OCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C25H26O3/c1-20(17-27-18-21-9-4-2-5-10-21)15-16-23-24(26)13-8-14-25(23)28-19-22-11-6-3-7-12-22/h2-15,26H,16-19H2,1H3/b20-15+
InChIKeyKHRUNRWBFHBWMZ-HMMYKYKNSA-N
XLogP5.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 69472387
(E)-7-methyl-8-phenylmethoxyoct-6-en-2-one
CID 135033516
(2E,7E)-2,5,5,8-tetramethyl-9-phenylmethoxynona-2,7-dien-1-ol
CID 102004119
[(2E)-2,7-dimethylocta-2,7-dienoxy]methylbenzene
CID 10879359
[(E)-4-(methoxymethoxy)-3-methylbut-2-enoxy]methylbenzene
CID 11572215
4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
CID 139711952
2-methyl-3-(phenylmethoxymethoxy)phenol
CID 102939968
[2-(hydroxymethyl)-3-phenylmethoxyphenyl]methanol
CID 54499676
2-bromo-6-phenylmethoxyphenol
CID 67346586
2-phenylmethoxybenzene-1,3-diol
CID 15652625
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
5-methyl-3-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]phenol
CID 163442427

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol?
The IUPAC name of 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol (CID 100937122) is 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol.
What is the SMILES notation for 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol?
The canonical SMILES for 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol is C/C(=C\Cc1c(O)cccc1OCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol?
The InChIKey is KHRUNRWBFHBWMZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H26O3/c1-20(17-27-18-21-9-4-2-5-10-21)15-16-23-24(26)13-8-14-25(23)28-19-22-11-6-3-7-12-22/h2-15,26H,16-19H2,1H3/b20-15+.
What are the key properties of 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol?
2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol has a molecular weight of 374.48 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]-3-phenylmethoxyphenol is sourced from PubChem (CID 100937122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).