1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene

C17H16Br2O — CID 169094365

IUPAC1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene
SMILESBrC/C=C(\CBr)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H16Br2O/c18-11-10-16(12-19)15-6-8-17(9-7-15)20-13-14-4-2-1-3-5-14/h1-10H,11-13H2/b16-10+
InChIKeyHNCMRCCLHSOSPJ-MHWRWJLKSA-N
MW396.12 g/mol
LogP5.44
Rot. Bonds6

About 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene

1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene (PubChem CID 169094365) has the molecular formula C17H16Br2O and a molecular weight of 396.12 g/mol. Its IUPAC name is 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene
PubChem CID169094365
Molecular FormulaC17H16Br2O
Molecular Weight396.12 g/mol
Exact Mass393.96
IUPAC Name1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene
SMILESBrC/C=C(\CBr)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H16Br2O/c18-11-10-16(12-19)15-6-8-17(9-7-15)20-13-14-4-2-1-3-5-14/h1-10H,11-13H2/b16-10+
InChIKeyHNCMRCCLHSOSPJ-MHWRWJLKSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.12
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxybenzoic acid
CID 68896574
4-phenylmethoxybenzoyl fluoride
CID 154719359
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(3-methylbut-2-en-2-yl)-4-phenylmethoxybenzene
CID 174702453
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene?
The IUPAC name of 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene (CID 169094365) is 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene is BrC/C=C(\CBr)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene?
The InChIKey is HNCMRCCLHSOSPJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H16Br2O/c18-11-10-16(12-19)15-6-8-17(9-7-15)20-13-14-4-2-1-3-5-14/h1-10H,11-13H2/b16-10+.
What are the key properties of 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene?
1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene has a molecular weight of 396.12 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene is sourced from PubChem (CID 169094365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).