2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid

C28H24F2N2O5 — CID 118913550

IUPAC2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)C1CCNC1=O
InChIInChI=1S/C28H24F2N2O5/c29-23-13-22(27-21(26(23)30)9-11-36-27)19-4-6-20(7-5-19)37-16-18-3-1-2-17(12-18)14-32(15-25(33)34)24-8-10-31-28(24)35/h1-7,9,11-13,24H,8,10,14-16H2,(H,31,35)(H,33,34)
InChIKeyITLUBGMEHAINEB-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.73
Rot. Bonds9

About 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid

2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid (PubChem CID 118913550) has the molecular formula C28H24F2N2O5 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid
PubChem CID118913550
Molecular FormulaC28H24F2N2O5
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Name2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)C1CCNC1=O
InChIInChI=1S/C28H24F2N2O5/c29-23-13-22(27-21(26(23)30)9-11-36-27)19-4-6-20(7-5-19)37-16-18-3-1-2-17(12-18)14-32(15-25(33)34)24-8-10-31-28(24)35/h1-7,9,11-13,24H,8,10,14-16H2,(H,31,35)(H,33,34)
InChIKeyITLUBGMEHAINEB-UHFFFAOYSA-N
XLogP4.73
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872693
3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
CID 90384393
[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate
CID 118872696
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872855
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
CID 53240908
2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872764
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
CID 58293926
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
CID 58293992
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid (CID 118913550) is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid is O=C(O)CN(Cc1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)C1CCNC1=O.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid?
The InChIKey is ITLUBGMEHAINEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O5/c29-23-13-22(27-21(26(23)30)9-11-36-27)19-4-6-20(7-5-19)37-16-18-3-1-2-17(12-18)14-32(15-25(33)34)24-8-10-31-28(24)35/h1-7,9,11-13,24H,8,10,14-16H2,(H,31,35)(H,33,34).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid has a molecular weight of 506.51 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid is sourced from PubChem (CID 118913550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).