methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate

C31H26O4 — CID 10600136

IUPACmethyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C31H26O4/c1-21(31(32)33-2)34-26-18-16-24(17-19-26)23-12-14-25(15-13-23)30-27-10-6-7-11-28(27)35-29(30)20-22-8-4-3-5-9-22/h3-19,21H,20H2,1-2H3/t21-/m1/s1
InChIKeyINGCVIUCLUIHKY-OAQYLSRUSA-N
MW462.55 g/mol
LogP7.30
Rot. Bonds7

About methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate

methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate (PubChem CID 10600136) has the molecular formula C31H26O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
PubChem CID10600136
Molecular FormulaC31H26O4
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Namemethyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C31H26O4/c1-21(31(32)33-2)34-26-18-16-24(17-19-26)23-12-14-25(15-13-23)30-27-10-6-7-11-28(27)35-29(30)20-22-8-4-3-5-9-22/h3-19,21H,20H2,1-2H3/t21-/m1/s1
InChIKeyINGCVIUCLUIHKY-OAQYLSRUSA-N
XLogP7.30
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
CID 11239125
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl 2-[4-(benzylcarbamoyl)phenoxy]propanoate
CID 2792535
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
CID 91581862
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 11215828

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate (CID 10600136) is methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate is COC(=O)[C@@H](C)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1.
What is the InChIKey of methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate?
The InChIKey is INGCVIUCLUIHKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H26O4/c1-21(31(32)33-2)34-26-18-16-24(17-19-26)23-12-14-25(15-13-23)30-27-10-6-7-11-28(27)35-29(30)20-22-8-4-3-5-9-22/h3-19,21H,20H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate?
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate has a molecular weight of 462.55 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate is sourced from PubChem (CID 10600136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).