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

C30H40O4 — CID 170047988

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

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

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Related Compounds

[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 166777169
[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 170047180
[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
CID 170046982
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262685
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238656
[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265558
[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate
CID 154601506
(2-phenyl-1-benzofuran-6-yl)methyl 2-methylprop-2-enoate
CID 153303362
[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238643
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
CID 155262467
tert-butyl N-[1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]carbamate
CID 146224075

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).