1-bromo-2-[(4-hexylphenoxy)methyl]benzene

C19H23BrO — CID 90486420

IUPAC1-bromo-2-[(4-hexylphenoxy)methyl]benzene
SMILESCCCCCCc1ccc(OCc2ccccc2Br)cc1
InChIInChI=1S/C19H23BrO/c1-2-3-4-5-8-16-11-13-18(14-12-16)21-15-17-9-6-7-10-19(17)20/h6-7,9-14H,2-5,8,15H2,1H3
InChIKeyGMKYVSBVQOQIOE-UHFFFAOYSA-N
MW347.30 g/mol
LogP6.15
Rot. Bonds8

About 1-bromo-2-[(4-hexylphenoxy)methyl]benzene

1-bromo-2-[(4-hexylphenoxy)methyl]benzene (PubChem CID 90486420) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-bromo-2-[(4-hexylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(4-hexylphenoxy)methyl]benzene
PubChem CID90486420
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name1-bromo-2-[(4-hexylphenoxy)methyl]benzene
SMILESCCCCCCc1ccc(OCc2ccccc2Br)cc1
InChIInChI=1S/C19H23BrO/c1-2-3-4-5-8-16-11-13-18(14-12-16)21-15-17-9-6-7-10-19(17)20/h6-7,9-14H,2-5,8,15H2,1H3
InChIKeyGMKYVSBVQOQIOE-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Isopropylidenebis(4-(allyloxy)-3,5-dibromobenzene)
CID 61972
Tetrabromobisphenol A bis(2,3-dibromopropyl ether)
CID 62753
Benzyl p-tolyl ether
CID 70036
1,1'-(Isopropylidene)bis(3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene)
CID 22345068
Nonoxynol-1
CID 92035818
1-(Benzyloxy)-3-bromobenzene
CID 2756638
4,4'-Dimethoxybibenzyl
CID 74261
1-Bromo-4-phenylmethoxybenzene
CID 138835
trans-1-Butoxy-4-(4-propylcyclohexyl)benzene
CID 583799
1-Ethoxy-4-(4-propylcyclohexyl)benzene
CID 595182
Benzene, 1,1'-(1-methylethylidene)bis(4-(2-propen-1-yloxy)-
CID 77333
4-Ethoxystilbene
CID 20245531

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(4-hexylphenoxy)methyl]benzene?
The IUPAC name of 1-bromo-2-[(4-hexylphenoxy)methyl]benzene (CID 90486420) is 1-bromo-2-[(4-hexylphenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-2-[(4-hexylphenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-2-[(4-hexylphenoxy)methyl]benzene is CCCCCCc1ccc(OCc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[(4-hexylphenoxy)methyl]benzene?
The InChIKey is GMKYVSBVQOQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO/c1-2-3-4-5-8-16-11-13-18(14-12-16)21-15-17-9-6-7-10-19(17)20/h6-7,9-14H,2-5,8,15H2,1H3.
What are the key properties of 1-bromo-2-[(4-hexylphenoxy)methyl]benzene?
1-bromo-2-[(4-hexylphenoxy)methyl]benzene has a molecular weight of 347.30 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(4-hexylphenoxy)methyl]benzene is sourced from PubChem (CID 90486420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).