(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate

C19H22O5 — CID 45257319

IUPAC(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate
SMILESCOC(=O)CCCCCOC(=O)c1cc(-c2ccccc2)oc1C
InChIInChI=1S/C19H22O5/c1-14-16(13-17(24-14)15-9-5-3-6-10-15)19(21)23-12-8-4-7-11-18(20)22-2/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
InChIKeyYZJOPDIAJHIQBG-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.15
Rot. Bonds8

About (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate

(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate (PubChem CID 45257319) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Name(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate
PubChem CID45257319
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate
SMILESCOC(=O)CCCCCOC(=O)c1cc(-c2ccccc2)oc1C
InChIInChI=1S/C19H22O5/c1-14-16(13-17(24-14)15-9-5-3-6-10-15)19(21)23-12-8-4-7-11-18(20)22-2/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
InChIKeyYZJOPDIAJHIQBG-UHFFFAOYSA-N
XLogP4.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]benzoate
CID 16650686
methyl 13-(phenylcarbamoyloxy)tridecanoate
CID 4152739
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
CID 885353
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
N'-hydroxy-2-methyl-5-phenylfuran-3-carboximidamide
CID 126969675
2-(1,3-thiazol-5-yl)ethyl 5-(3-methoxyphenyl)-2-methylfuran-3-carboxylate
CID 166360111
methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate
CID 25123737
ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
methyl 5-trityloxypentanoate
CID 171841896

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate?
The IUPAC name of (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate (CID 45257319) is (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate.
What is the SMILES notation for (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate?
The canonical SMILES for (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate is COC(=O)CCCCCOC(=O)c1cc(-c2ccccc2)oc1C.
What is the InChIKey of (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate?
The InChIKey is YZJOPDIAJHIQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-14-16(13-17(24-14)15-9-5-3-6-10-15)19(21)23-12-8-4-7-11-18(20)22-2/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3.
What are the key properties of (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate?
(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 45257319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).