1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene

C10H7Br2Cl2FO2 — CID 18725391

IUPAC1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene
SMILESCOc1c(Cl)cc(OCC=C(Br)Br)c(F)c1Cl
InChIInChI=1S/C10H7Br2Cl2FO2/c1-16-10-5(13)4-6(9(15)8(10)14)17-3-2-7(11)12/h2,4H,3H2,1H3
InChIKeyQQFGAKTUBVKSAY-UHFFFAOYSA-N
MW408.88 g/mol
LogP5.15
Rot. Bonds4

About 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene

1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene (PubChem CID 18725391) has the molecular formula C10H7Br2Cl2FO2 and a molecular weight of 408.88 g/mol. Its IUPAC name is 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene
PubChem CID18725391
Molecular FormulaC10H7Br2Cl2FO2
Molecular Weight408.88 g/mol
Exact Mass405.82
IUPAC Name1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene
SMILESCOc1c(Cl)cc(OCC=C(Br)Br)c(F)c1Cl
InChIInChI=1S/C10H7Br2Cl2FO2/c1-16-10-5(13)4-6(9(15)8(10)14)17-3-2-7(11)12/h2,4H,3H2,1H3
InChIKeyQQFGAKTUBVKSAY-UHFFFAOYSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene?
The IUPAC name of 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene (CID 18725391) is 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene.
What is the SMILES notation for 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene?
The canonical SMILES for 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene is COc1c(Cl)cc(OCC=C(Br)Br)c(F)c1Cl.
What is the InChIKey of 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene?
The InChIKey is QQFGAKTUBVKSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2Cl2FO2/c1-16-10-5(13)4-6(9(15)8(10)14)17-3-2-7(11)12/h2,4H,3H2,1H3.
What are the key properties of 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene?
1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene has a molecular weight of 408.88 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene is sourced from PubChem (CID 18725391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).