(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate

C26H24O4 — CID 70568669

IUPAC(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)c1coc2ccccc12
InChIInChI=1S/C26H24O4/c1-18(2)25(23-17-28-24-14-7-6-13-22(23)24)26(27)29-16-19-9-8-12-21(15-19)30-20-10-4-3-5-11-20/h3-15,17-18,25H,16H2,1-2H3
InChIKeyRVYNAGFJEIXSHD-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.71
Rot. Bonds7

About (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate

(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate (PubChem CID 70568669) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
PubChem CID70568669
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)c1coc2ccccc12
InChIInChI=1S/C26H24O4/c1-18(2)25(23-17-28-24-14-7-6-13-22(23)24)26(27)29-16-19-9-8-12-21(15-19)30-20-10-4-3-5-11-20/h3-15,17-18,25H,16H2,1-2H3
InChIKeyRVYNAGFJEIXSHD-UHFFFAOYSA-N
XLogP6.71
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
CID 12895331
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
CID 20571394
(3-phenoxyphenyl)methyl (E)-4-(3-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 12895330
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
CID 154979450
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate (CID 70568669) is (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)c1coc2ccccc12.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate?
The InChIKey is RVYNAGFJEIXSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-18(2)25(23-17-28-24-14-7-6-13-22(23)24)26(27)29-16-19-9-8-12-21(15-19)30-20-10-4-3-5-11-20/h3-15,17-18,25H,16H2,1-2H3.
What are the key properties of (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate?
(3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate has a molecular weight of 400.47 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-(1-benzofuran-3-yl)-3-methylbutanoate is sourced from PubChem (CID 70568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).