1-(1-bromoheptyl)-4-phenoxybenzene

C19H23BrO — CID 114753560

IUPAC1-(1-bromoheptyl)-4-phenoxybenzene
SMILESCCCCCCC(Br)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H23BrO/c1-2-3-4-8-11-19(20)16-12-14-18(15-13-16)21-17-9-6-5-7-10-17/h5-7,9-10,12-15,19H,2-4,8,11H2,1H3
InChIKeyQTLLJZFKCVDVEV-UHFFFAOYSA-N
MW347.30 g/mol
LogP6.89
Rot. Bonds8

About 1-(1-bromoheptyl)-4-phenoxybenzene

1-(1-bromoheptyl)-4-phenoxybenzene (PubChem CID 114753560) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-(1-bromoheptyl)-4-phenoxybenzene.

Molecular Properties

Compound Name1-(1-bromoheptyl)-4-phenoxybenzene
PubChem CID114753560
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name1-(1-bromoheptyl)-4-phenoxybenzene
SMILESCCCCCCC(Br)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H23BrO/c1-2-3-4-8-11-19(20)16-12-14-18(15-13-16)21-17-9-6-5-7-10-17/h5-7,9-10,12-15,19H,2-4,8,11H2,1H3
InChIKeyQTLLJZFKCVDVEV-UHFFFAOYSA-N
XLogP6.89
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 ≤ 56.89
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

(1R)-1-(4-phenoxyphenyl)hexan-1-amine
CID 28979758
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
octadecyl-tris(4-phenoxyphenyl)phosphanium
CID 102265785
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-(1-bromohexyl)-4-fluorobenzene
CID 63439344
1-(1-bromohexyl)-4-ethylbenzene
CID 63440069
3-(1-bromoheptyl)pyridine
CID 140580722

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoheptyl)-4-phenoxybenzene?
The IUPAC name of 1-(1-bromoheptyl)-4-phenoxybenzene (CID 114753560) is 1-(1-bromoheptyl)-4-phenoxybenzene.
What is the SMILES notation for 1-(1-bromoheptyl)-4-phenoxybenzene?
The canonical SMILES for 1-(1-bromoheptyl)-4-phenoxybenzene is CCCCCCC(Br)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(1-bromoheptyl)-4-phenoxybenzene?
The InChIKey is QTLLJZFKCVDVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO/c1-2-3-4-8-11-19(20)16-12-14-18(15-13-16)21-17-9-6-5-7-10-17/h5-7,9-10,12-15,19H,2-4,8,11H2,1H3.
What are the key properties of 1-(1-bromoheptyl)-4-phenoxybenzene?
1-(1-bromoheptyl)-4-phenoxybenzene has a molecular weight of 347.30 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoheptyl)-4-phenoxybenzene is sourced from PubChem (CID 114753560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).