5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid

C33H29NO5 — CID 158980065

IUPAC5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(NC(COc2ccc(-c3cc4ccccc4o3)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H29NO5/c35-30(10-6-12-33(36)37)24-13-17-27(18-14-24)34-29(23-7-2-1-3-8-23)22-38-28-19-15-25(16-20-28)32-21-26-9-4-5-11-31(26)39-32/h1-5,7-9,11,13-21,29,34H,6,10,12,22H2,(H,36,37)
InChIKeyJOWOWNJJXUGYFZ-UHFFFAOYSA-N
MW519.60 g/mol
LogP7.77
Rot. Bonds12

About 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 158980065) has the molecular formula C33H29NO5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
PubChem CID158980065
Molecular FormulaC33H29NO5
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC Name5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(NC(COc2ccc(-c3cc4ccccc4o3)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H29NO5/c35-30(10-6-12-33(36)37)24-13-17-27(18-14-24)34-29(23-7-2-1-3-8-23)22-38-28-19-15-25(16-20-28)32-21-26-9-4-5-11-31(26)39-32/h1-5,7-9,11,13-21,29,34H,6,10,12,22H2,(H,36,37)
InChIKeyJOWOWNJJXUGYFZ-UHFFFAOYSA-N
XLogP7.77
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 148647907
5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid
CID 159475007
5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158509206
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 162240332
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224280
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894
(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid
CID 151834711
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
methyl 2-[4-[4-(1-benzofuran-2-yl)phenyl]phenoxy]-2-phenylacetate
CID 11327979

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid (CID 158980065) is 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(NC(COc2ccc(-c3cc4ccccc4o3)cc2)c2ccccc2)cc1.
What is the InChIKey of 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is JOWOWNJJXUGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO5/c35-30(10-6-12-33(36)37)24-13-17-27(18-14-24)34-29(23-7-2-1-3-8-23)22-38-28-19-15-25(16-20-28)32-21-26-9-4-5-11-31(26)39-32/h1-5,7-9,11,13-21,29,34H,6,10,12,22H2,(H,36,37).
What are the key properties of 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 519.60 g/mol, XLogP of 7.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158980065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).