2-bromo-4-(1-bromononyl)-1-propoxybenzene

C18H28Br2O — CID 104662164

IUPAC2-bromo-4-(1-bromononyl)-1-propoxybenzene
SMILESCCCCCCCCC(Br)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C18H28Br2O/c1-3-5-6-7-8-9-10-16(19)15-11-12-18(17(20)14-15)21-13-4-2/h11-12,14,16H,3-10,13H2,1-2H3
InChIKeyWDJJASBEVVBIOD-UHFFFAOYSA-N
MW420.23 g/mol
LogP7.42
Rot. Bonds11

About 2-bromo-4-(1-bromononyl)-1-propoxybenzene

2-bromo-4-(1-bromononyl)-1-propoxybenzene (PubChem CID 104662164) has the molecular formula C18H28Br2O and a molecular weight of 420.23 g/mol. Its IUPAC name is 2-bromo-4-(1-bromononyl)-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1-bromononyl)-1-propoxybenzene
PubChem CID104662164
Molecular FormulaC18H28Br2O
Molecular Weight420.23 g/mol
Exact Mass418.05
IUPAC Name2-bromo-4-(1-bromononyl)-1-propoxybenzene
SMILESCCCCCCCCC(Br)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C18H28Br2O/c1-3-5-6-7-8-9-10-16(19)15-11-12-18(17(20)14-15)21-13-4-2/h11-12,14,16H,3-10,13H2,1-2H3
InChIKeyWDJJASBEVVBIOD-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.23
LogP ≤ 57.42
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-bromoheptyl)-1-ethoxybenzene
CID 114753725
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
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
4-(1-bromononyl)-2-fluoro-1-methoxybenzene
CID 65426024
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
2,4-dibromo-1-octoxybenzene
CID 101293529

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-bromononyl)-1-propoxybenzene?
The IUPAC name of 2-bromo-4-(1-bromononyl)-1-propoxybenzene (CID 104662164) is 2-bromo-4-(1-bromononyl)-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-(1-bromononyl)-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-(1-bromononyl)-1-propoxybenzene is CCCCCCCCC(Br)c1ccc(OCCC)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-bromononyl)-1-propoxybenzene?
The InChIKey is WDJJASBEVVBIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Br2O/c1-3-5-6-7-8-9-10-16(19)15-11-12-18(17(20)14-15)21-13-4-2/h11-12,14,16H,3-10,13H2,1-2H3.
What are the key properties of 2-bromo-4-(1-bromononyl)-1-propoxybenzene?
2-bromo-4-(1-bromononyl)-1-propoxybenzene has a molecular weight of 420.23 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-bromononyl)-1-propoxybenzene is sourced from PubChem (CID 104662164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).