methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate

C17H20O4 — CID 3766818

IUPACmethyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1
InChIInChI=1S/C17H20O4/c1-4-12(2)13-5-7-14(8-6-13)20-11-15-9-10-16(21-15)17(18)19-3/h5-10,12H,4,11H2,1-3H3
InChIKeyQSQDVRJAVQJHSY-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.16
Rot. Bonds6

About methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate

methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate (PubChem CID 3766818) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate
PubChem CID3766818
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1
InChIInChI=1S/C17H20O4/c1-4-12(2)13-5-7-14(8-6-13)20-11-15-9-10-16(21-15)17(18)19-3/h5-10,12H,4,11H2,1-3H3
InChIKeyQSQDVRJAVQJHSY-UHFFFAOYSA-N
XLogP4.16
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate (CID 3766818) is methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate is CCC(C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1.
What is the InChIKey of methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is QSQDVRJAVQJHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-12(2)13-5-7-14(8-6-13)20-11-15-9-10-16(21-15)17(18)19-3/h5-10,12H,4,11H2,1-3H3.
What are the key properties of methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate?
methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 3766818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).