(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate

C12H8BrClO3 — CID 1407236

IUPAC(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H8BrClO3/c1-7-6-8(14)2-3-9(7)17-12(15)10-4-5-11(13)16-10/h2-6H,1H3
InChIKeyVTGOSGIMIGFHTO-UHFFFAOYSA-N
MW315.55 g/mol
LogP4.22
Rot. Bonds2

About (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate

(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate (PubChem CID 1407236) has the molecular formula C12H8BrClO3 and a molecular weight of 315.55 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
PubChem CID1407236
Molecular FormulaC12H8BrClO3
Molecular Weight315.55 g/mol
Exact Mass313.93
IUPAC Name(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H8BrClO3/c1-7-6-8(14)2-3-9(7)17-12(15)10-4-5-11(13)16-10/h2-6H,1H3
InChIKeyVTGOSGIMIGFHTO-UHFFFAOYSA-N
XLogP4.22
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl) 5-bromofuran-2-carboxylate
CID 16551440
(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate
CID 19205225
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
(5-bromofuran-2-yl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 82095027
(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
CID 162166860
5-bromo-N-(4-chloro-2-iodophenyl)furan-2-carboxamide
CID 103766854
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate?
The IUPAC name of (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate (CID 1407236) is (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate is Cc1cc(Cl)ccc1OC(=O)c1ccc(Br)o1.
What is the InChIKey of (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate?
The InChIKey is VTGOSGIMIGFHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO3/c1-7-6-8(14)2-3-9(7)17-12(15)10-4-5-11(13)16-10/h2-6H,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate?
(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate has a molecular weight of 315.55 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 1407236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).