(3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone

C14H13BrO3 — CID 113461679

IUPAC(3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)c2cccc(Br)c2C)o1
InChIInChI=1S/C14H13BrO3/c1-9-11(4-3-5-12(9)15)14(16)13-7-6-10(18-13)8-17-2/h3-7H,8H2,1-2H3
InChIKeyZHAMXCORICAFCJ-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.73
Rot. Bonds4

About (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone

(3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone (PubChem CID 113461679) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone
PubChem CID113461679
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name(3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)c2cccc(Br)c2C)o1
InChIInChI=1S/C14H13BrO3/c1-9-11(4-3-5-12(9)15)14(16)13-7-6-10(18-13)8-17-2/h3-7H,8H2,1-2H3
InChIKeyZHAMXCORICAFCJ-UHFFFAOYSA-N
XLogP3.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone (CID 113461679) is (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone is COCc1ccc(C(=O)c2cccc(Br)c2C)o1.
What is the InChIKey of (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
The InChIKey is ZHAMXCORICAFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-9-11(4-3-5-12(9)15)14(16)13-7-6-10(18-13)8-17-2/h3-7H,8H2,1-2H3.
What are the key properties of (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone?
(3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone has a molecular weight of 309.16 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-[5-(methoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 113461679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).