methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate

C37H28Br2O4 — CID 10770956

IUPACmethyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br
InChIInChI=1S/C37H28Br2O4/c1-41-37(40)34(21-25-12-6-3-7-13-25)43-36-30(38)22-28(23-31(36)39)26-16-18-27(19-17-26)35-29-14-8-9-15-32(29)42-33(35)20-24-10-4-2-5-11-24/h2-19,22-23,34H,20-21H2,1H3/t34-/m0/s1
InChIKeyROHDTDYNXXBUJU-UMSFTDKQSA-N
MW696.44 g/mol
LogP10.05
Rot. Bonds9

About methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate

methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate (PubChem CID 10770956) has the molecular formula C37H28Br2O4 and a molecular weight of 696.44 g/mol. Its IUPAC name is methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
PubChem CID10770956
Molecular FormulaC37H28Br2O4
Molecular Weight696.44 g/mol
Exact Mass694.04
IUPAC Namemethyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br
InChIInChI=1S/C37H28Br2O4/c1-41-37(40)34(21-25-12-6-3-7-13-25)43-36-30(38)22-28(23-31(36)39)26-16-18-27(19-17-26)35-29-14-8-9-15-32(29)42-33(35)20-24-10-4-2-5-11-24/h2-19,22-23,34H,20-21H2,1H3/t34-/m0/s1
InChIKeyROHDTDYNXXBUJU-UMSFTDKQSA-N
XLogP10.05
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.44
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate with MolForge

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Related Compounds

2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
CID 11239125
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
2-benzyl-6-methoxy-3-(4-methoxyphenyl)-1-benzofuran
CID 154708443
2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
CID 68980048
(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
CID 91581862
2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran
CID 69056652

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate (CID 10770956) is methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br.
What is the InChIKey of methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate?
The InChIKey is ROHDTDYNXXBUJU-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H28Br2O4/c1-41-37(40)34(21-25-12-6-3-7-13-25)43-36-30(38)22-28(23-31(36)39)26-16-18-27(19-17-26)35-29-14-8-9-15-32(29)42-33(35)20-24-10-4-2-5-11-24/h2-19,22-23,34H,20-21H2,1H3/t34-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate?
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate has a molecular weight of 696.44 g/mol, XLogP of 10.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate is sourced from PubChem (CID 10770956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).