4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane

C19H23BrO2 — CID 143771416

IUPAC4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane
SMILESCC.Oc1ccc(Br)cc1/C=C/CCOCc1ccccc1
InChIInChI=1S/C17H17BrO2.C2H6/c18-16-9-10-17(19)15(12-16)8-4-5-11-20-13-14-6-2-1-3-7-14;1-2/h1-4,6-10,12,19H,5,11,13H2;1-2H3/b8-4+;
InChIKeyBBDXDZYVVJIHCR-ZFXMFRGYSA-N
MW363.30 g/mol
LogP5.80
Rot. Bonds6

About 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane

4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane (PubChem CID 143771416) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane.

Molecular Properties

Compound Name4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane
PubChem CID143771416
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane
SMILESCC.Oc1ccc(Br)cc1/C=C/CCOCc1ccccc1
InChIInChI=1S/C17H17BrO2.C2H6/c18-16-9-10-17(19)15(12-16)8-4-5-11-20-13-14-6-2-1-3-7-14;1-2/h1-4,6-10,12,19H,5,11,13H2;1-2H3/b8-4+;
InChIKeyBBDXDZYVVJIHCR-ZFXMFRGYSA-N
XLogP5.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.30
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-hydroxybenzaldehyde;4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol
CID 159341979
2-(2-hydroxy-6-phenylmethoxyphenyl)-3-(4-phenylmethoxybut-1-enyl)benzene-1,4-diol
CID 142703348
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
4-bromo-2-[(E)-3-hydroxyprop-1-enyl]phenol
CID 12641145
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
4-bromo-2-(3-chloroprop-1-enyl)phenol
CID 169478320
benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170494610
ethane;phenylmethoxymethylbenzene
CID 90943549
(Z)-6-(phenylmethoxymethoxy)hex-3-en-1-ol
CID 163205191
5-fluoro-2-[(Z)-4-phenylmethoxybut-1-enyl]pyridine
CID 134541930
ethane;2-[(Z)-pent-1-enyl]phenol
CID 142052125

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane?
The IUPAC name of 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane (CID 143771416) is 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane.
What is the SMILES notation for 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane?
The canonical SMILES for 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane is CC.Oc1ccc(Br)cc1/C=C/CCOCc1ccccc1.
What is the InChIKey of 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane?
The InChIKey is BBDXDZYVVJIHCR-ZFXMFRGYSA-N. The full InChI is InChI=1S/C17H17BrO2.C2H6/c18-16-9-10-17(19)15(12-16)8-4-5-11-20-13-14-6-2-1-3-7-14;1-2/h1-4,6-10,12,19H,5,11,13H2;1-2H3/b8-4+;.
What are the key properties of 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane?
4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane has a molecular weight of 363.30 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-4-phenylmethoxybut-1-enyl]phenol;ethane is sourced from PubChem (CID 143771416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).