ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate

C29H38O5 — CID 68815467

IUPACethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)oc2c1
InChIInChI=1S/C29H38O5/c1-8-29(9-2,22-13-14-23(19(4)15-22)33-18-25(30)28(5,6)7)26-17-20-11-12-21(16-24(20)34-26)27(31)32-10-3/h11-17,25,30H,8-10,18H2,1-7H3
InChIKeyIOCBKNZAMZANHR-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.81
Rot. Bonds9

About ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate

ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate (PubChem CID 68815467) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate
PubChem CID68815467
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Nameethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)oc2c1
InChIInChI=1S/C29H38O5/c1-8-29(9-2,22-13-14-23(19(4)15-22)33-18-25(30)28(5,6)7)26-17-20-11-12-21(16-24(20)34-26)27(31)32-10-3/h11-17,25,30H,8-10,18H2,1-7H3
InChIKeyIOCBKNZAMZANHR-UHFFFAOYSA-N
XLogP6.81
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate (CID 68815467) is ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate is CCOC(=O)c1ccc2cc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)oc2c1.
What is the InChIKey of ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate?
The InChIKey is IOCBKNZAMZANHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-8-29(9-2,22-13-14-23(19(4)15-22)33-18-25(30)28(5,6)7)26-17-20-11-12-21(16-24(20)34-26)27(31)32-10-3/h11-17,25,30H,8-10,18H2,1-7H3.
What are the key properties of ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate?
ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate is sourced from PubChem (CID 68815467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).