2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene

C15H22Br2O — CID 114753725

IUPAC2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
SMILESCCCCCCC(Br)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C15H22Br2O/c1-3-5-6-7-8-13(16)12-9-10-15(18-4-2)14(17)11-12/h9-11,13H,3-8H2,1-2H3
InChIKeyDSXTTZALHFXCKF-UHFFFAOYSA-N
MW378.15 g/mol
LogP6.25
Rot. Bonds8

About 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene

2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene (PubChem CID 114753725) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
PubChem CID114753725
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
SMILESCCCCCCC(Br)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C15H22Br2O/c1-3-5-6-7-8-13(16)12-9-10-15(18-4-2)14(17)11-12/h9-11,13H,3-8H2,1-2H3
InChIKeyDSXTTZALHFXCKF-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(1-bromononyl)-1-propoxybenzene
CID 104662164
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
4-(1-bromononyl)-2-fluoro-1-methoxybenzene
CID 65426024
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene (CID 114753725) is 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene is CCCCCCC(Br)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene?
The InChIKey is DSXTTZALHFXCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-3-5-6-7-8-13(16)12-9-10-15(18-4-2)14(17)11-12/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene?
2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene has a molecular weight of 378.15 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene is sourced from PubChem (CID 114753725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).