[5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone

C13H11ClO3 — CID 82087506

IUPAC[5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2ccc(CCl)o2)c1
InChIInChI=1S/C13H11ClO3/c1-16-10-4-2-3-9(7-10)13(15)12-6-5-11(8-14)17-12/h2-7H,8H2,1H3
InChIKeySJIBKTWEXOUWSO-UHFFFAOYSA-N
MW250.68 g/mol
LogP3.26
Rot. Bonds4

About [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone

[5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 82087506) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone
PubChem CID82087506
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name[5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2ccc(CCl)o2)c1
InChIInChI=1S/C13H11ClO3/c1-16-10-4-2-3-9(7-10)13(15)12-6-5-11(8-14)17-12/h2-7H,8H2,1H3
InChIKeySJIBKTWEXOUWSO-UHFFFAOYSA-N
XLogP3.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(aminomethyl)furan-2-yl]-(3-methoxyphenyl)methanone
CID 82082014
[5-(chloromethyl)furan-2-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 82092643
methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
(3-cyclopropyloxyphenyl)-(5-ethylfuran-2-yl)methanone
CID 115813103
(3-ethoxyphenyl)-(5-methylfuran-2-yl)methanone
CID 115791255
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799
(5-fluoro-1-benzofuran-2-yl)-(3-methoxyphenyl)methanone
CID 115766377
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
(6,7-dimethoxy-1-benzofuran-2-yl)-(3-methoxyphenyl)methanone
CID 155803415
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
[6-(diethylamino)-1-benzofuran-2-yl]-(3-methoxyphenyl)methanone
CID 11551551

Frequently Asked Questions

What is the IUPAC name of [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone (CID 82087506) is [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)c2ccc(CCl)o2)c1.
What is the InChIKey of [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is SJIBKTWEXOUWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-16-10-4-2-3-9(7-10)13(15)12-6-5-11(8-14)17-12/h2-7H,8H2,1H3.
What are the key properties of [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone?
[5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 250.68 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethyl)furan-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 82087506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).