2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene

C17H15BrClFO — CID 86710832

IUPAC2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene
SMILESC=CC[C@H](C)Oc1cccc(Cl)c1-c1cc(Br)ccc1F
InChIInChI=1S/C17H15BrClFO/c1-3-5-11(2)21-16-7-4-6-14(19)17(16)13-10-12(18)8-9-15(13)20/h3-4,6-11H,1,5H2,2H3/t11-/m0/s1
InChIKeyCVKULBDZZYFAPG-NSHDSACASA-N
MW369.66 g/mol
LogP6.25
Rot. Bonds5

About 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene

2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene (PubChem CID 86710832) has the molecular formula C17H15BrClFO and a molecular weight of 369.66 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene
PubChem CID86710832
Molecular FormulaC17H15BrClFO
Molecular Weight369.66 g/mol
Exact Mass368.00
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene
SMILESC=CC[C@H](C)Oc1cccc(Cl)c1-c1cc(Br)ccc1F
InChIInChI=1S/C17H15BrClFO/c1-3-5-11(2)21-16-7-4-6-14(19)17(16)13-10-12(18)8-9-15(13)20/h3-4,6-11H,1,5H2,2H3/t11-/m0/s1
InChIKeyCVKULBDZZYFAPG-NSHDSACASA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.66
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene (CID 86710832) is 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene is C=CC[C@H](C)Oc1cccc(Cl)c1-c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene?
The InChIKey is CVKULBDZZYFAPG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrClFO/c1-3-5-11(2)21-16-7-4-6-14(19)17(16)13-10-12(18)8-9-15(13)20/h3-4,6-11H,1,5H2,2H3/t11-/m0/s1.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene?
2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene has a molecular weight of 369.66 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-chloro-3-[(2S)-pent-4-en-2-yl]oxybenzene is sourced from PubChem (CID 86710832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).