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[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate

C30H40O4 — CID 170047988

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3ccccc3)oc2c1
InChIInChI=1S/C30H40O4/c1-9-30(8,20-28(3,4)5)27(31)34-29(6,7)19-21(2)32-24-16-15-23-17-25(33-26(23)18-24)22-13-11-10-12-14-22/h10-18,21H,9,19-20H2,1-8H3
InChIKeyLRCWDRPIEBJQAD-UHFFFAOYSA-N
MW464.65 g/mol
LogP8.43
Rot. Bonds9

About [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate

[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate (PubChem CID 170047988) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
PubChem CID170047988
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3ccccc3)oc2c1
InChIInChI=1S/C30H40O4/c1-9-30(8,20-28(3,4)5)27(31)34-29(6,7)19-21(2)32-24-16-15-23-17-25(33-26(23)18-24)22-13-11-10-12-14-22/h10-18,21H,9,19-20H2,1-8H3
InChIKeyLRCWDRPIEBJQAD-UHFFFAOYSA-N
XLogP8.43
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate (CID 170047988) is [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate is CCC(C)(CC(C)(C)C)C(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3ccccc3)oc2c1.
What is the InChIKey of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate?
The InChIKey is LRCWDRPIEBJQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-9-30(8,20-28(3,4)5)27(31)34-29(6,7)19-21(2)32-24-16-15-23-17-25(33-26(23)18-24)22-13-11-10-12-14-22/h10-18,21H,9,19-20H2,1-8H3.
What are the key properties of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate?
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate has a molecular weight of 464.65 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 170047988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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