2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid

C15H11BrO6 — CID 22754622

IUPAC2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1ccc(C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C15H11BrO6/c1-15(13(18)19,14(20)21)9-4-2-8(3-5-9)12(17)10-6-7-11(16)22-10/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyDSCNUZGVJXGCPG-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.70
Rot. Bonds5

About 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid

2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid (PubChem CID 22754622) has the molecular formula C15H11BrO6 and a molecular weight of 367.15 g/mol. Its IUPAC name is 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid
PubChem CID22754622
Molecular FormulaC15H11BrO6
Molecular Weight367.15 g/mol
Exact Mass365.97
IUPAC Name2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1ccc(C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C15H11BrO6/c1-15(13(18)19,14(20)21)9-4-2-8(3-5-9)12(17)10-6-7-11(16)22-10/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyDSCNUZGVJXGCPG-UHFFFAOYSA-N
XLogP2.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-bromofuran-2-yl)-(4-chlorophenyl)methanone
CID 43462859
(5-chlorofuran-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 106683844
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866
(4-amino-3-methoxyphenyl)-(5-bromofuran-2-yl)methanone
CID 104785062
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
(5-bromofuran-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63020563
2-[(5-bromofuran-2-carbonyl)amino]-2,3-dimethylbutanoic acid
CID 166201185
(5-bromofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 43462525
(5-benzoylfuran-2-yl)-phenylmethanone
CID 22336637
(5-bromofuran-2-yl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 82095027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid (CID 22754622) is 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)c1ccc(C(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid?
The InChIKey is DSCNUZGVJXGCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO6/c1-15(13(18)19,14(20)21)9-4-2-8(3-5-9)12(17)10-6-7-11(16)22-10/h2-7H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid?
2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid has a molecular weight of 367.15 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromofuran-2-carbonyl)phenyl]-2-methylpropanedioic acid is sourced from PubChem (CID 22754622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).