(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate

C14H6Br2Cl2F2O3 — CID 139836582

IUPAC(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate
SMILESCc1c(F)c(Br)cc(OC(=O)Oc2cc(Br)c(F)cc2Cl)c1Cl
InChIInChI=1S/C14H6Br2Cl2F2O3/c1-5-12(18)11(3-7(16)13(5)20)23-14(21)22-10-2-6(15)9(19)4-8(10)17/h2-4H,1H3
InChIKeyZVMNVPLSSJLAAO-UHFFFAOYSA-N
MW490.91 g/mol
LogP6.68
Rot. Bonds2

About (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate

(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate (PubChem CID 139836582) has the molecular formula C14H6Br2Cl2F2O3 and a molecular weight of 490.91 g/mol. Its IUPAC name is (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate.

Molecular Properties

Compound Name(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate
PubChem CID139836582
Molecular FormulaC14H6Br2Cl2F2O3
Molecular Weight490.91 g/mol
Exact Mass487.80
IUPAC Name(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate
SMILESCc1c(F)c(Br)cc(OC(=O)Oc2cc(Br)c(F)cc2Cl)c1Cl
InChIInChI=1S/C14H6Br2Cl2F2O3/c1-5-12(18)11(3-7(16)13(5)20)23-14(21)22-10-2-6(15)9(19)4-8(10)17/h2-4H,1H3
InChIKeyZVMNVPLSSJLAAO-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate?
The IUPAC name of (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate (CID 139836582) is (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate.
What is the SMILES notation for (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate?
The canonical SMILES for (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate is Cc1c(F)c(Br)cc(OC(=O)Oc2cc(Br)c(F)cc2Cl)c1Cl.
What is the InChIKey of (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate?
The InChIKey is ZVMNVPLSSJLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2Cl2F2O3/c1-5-12(18)11(3-7(16)13(5)20)23-14(21)22-10-2-6(15)9(19)4-8(10)17/h2-4H,1H3.
What are the key properties of (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate?
(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate has a molecular weight of 490.91 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate is sourced from PubChem (CID 139836582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).