2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid

C36H27BrO4 — CID 22462609

IUPAC2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br
InChIInChI=1S/C36H27BrO4/c37-30-23-28(19-20-32(30)41-34(36(38)39)22-25-11-5-2-6-12-25)26-15-17-27(18-16-26)35-29-13-7-8-14-31(29)40-33(35)21-24-9-3-1-4-10-24/h1-20,23,34H,21-22H2,(H,38,39)
InChIKeyJITQTJWWFAYWIV-UHFFFAOYSA-N
MW603.51 g/mol
LogP9.19
Rot. Bonds9

About 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid

2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid (PubChem CID 22462609) has the molecular formula C36H27BrO4 and a molecular weight of 603.51 g/mol. Its IUPAC name is 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
PubChem CID22462609
Molecular FormulaC36H27BrO4
Molecular Weight603.51 g/mol
Exact Mass602.11
IUPAC Name2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br
InChIInChI=1S/C36H27BrO4/c37-30-23-28(19-20-32(30)41-34(36(38)39)22-25-11-5-2-6-12-25)26-15-17-27(18-16-26)35-29-13-7-8-14-31(29)40-33(35)21-24-9-3-1-4-10-24/h1-20,23,34H,21-22H2,(H,38,39)
InChIKeyJITQTJWWFAYWIV-UHFFFAOYSA-N
XLogP9.19
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
2-(2-bromo-4-phenylphenoxy)pentanoic acid
CID 54792667
2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
CID 68980048
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130
4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 11215828
(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
CID 91581862
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran
CID 69056652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid (CID 22462609) is 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br.
What is the InChIKey of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid?
The InChIKey is JITQTJWWFAYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BrO4/c37-30-23-28(19-20-32(30)41-34(36(38)39)22-25-11-5-2-6-12-25)26-15-17-27(18-16-26)35-29-13-7-8-14-31(29)40-33(35)21-24-9-3-1-4-10-24/h1-20,23,34H,21-22H2,(H,38,39).
What are the key properties of 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid?
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid has a molecular weight of 603.51 g/mol, XLogP of 9.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22462609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).