5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate

C14H13ClO6 — CID 175563077

IUPAC5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
SMILESCC(=O)OCc1ccc(C=O)o1.O=Cc1ccc(CCl)o1
InChIInChI=1S/C8H8O4.C6H5ClO2/c1-6(10)11-5-8-3-2-7(4-9)12-8;7-3-5-1-2-6(4-8)9-5/h2-4H,5H2,1H3;1-2,4H,3H2
InChIKeySSQUXQXVXDXJCS-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.99
Rot. Bonds5

About 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate

5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate (PubChem CID 175563077) has the molecular formula C14H13ClO6 and a molecular weight of 312.71 g/mol. Its IUPAC name is 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate.

Molecular Properties

Compound Name5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
PubChem CID175563077
Molecular FormulaC14H13ClO6
Molecular Weight312.71 g/mol
Exact Mass312.04
IUPAC Name5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
SMILESCC(=O)OCc1ccc(C=O)o1.O=Cc1ccc(CCl)o1
InChIInChI=1S/C8H8O4.C6H5ClO2/c1-6(10)11-5-8-3-2-7(4-9)12-8;7-3-5-1-2-6(4-8)9-5/h2-4H,5H2,1H3;1-2,4H,3H2
InChIKeySSQUXQXVXDXJCS-UHFFFAOYSA-N
XLogP2.99
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate;acetate
CID 160658060
(5-formylfuran-2-yl)methyl pyridine-4-carboxylate
CID 126696505
5-(chloromethyl)furan-2-carbaldehyde;2,5-dimethylfuran
CID 159391992
(5-formylfuran-2-yl)methyl acetate;[5-(hydroxymethyl)oxolan-2-yl]methyl acetate;molecular hydrogen
CID 158130539
(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
CID 145448996
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde
CID 3252961
[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate
CID 2404252
[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164666
(5-acetylfuran-2-yl)methyl (1R)-3-oxocyclopentane-1-carboxylate;(5-formylfuran-2-yl)methyl (1S)-3-oxocyclopentane-1-carboxylate
CID 159112103
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
5-(phenylmethoxymethyl)furan-2-carbaldehyde
CID 4739192
sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate
CID 71752262

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate?
The IUPAC name of 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate (CID 175563077) is 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate.
What is the SMILES notation for 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate?
The canonical SMILES for 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate is CC(=O)OCc1ccc(C=O)o1.O=Cc1ccc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate?
The InChIKey is SSQUXQXVXDXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.C6H5ClO2/c1-6(10)11-5-8-3-2-7(4-9)12-8;7-3-5-1-2-6(4-8)9-5/h2-4H,5H2,1H3;1-2,4H,3H2.
What are the key properties of 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate?
5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate has a molecular weight of 312.71 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate is sourced from PubChem (CID 175563077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).