(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H25NO5 — CID 71565630

IUPAC(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2cccc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2o1
InChIInChI=1S/C28H25NO5/c1-18-15-21-6-3-8-24(26(21)34-18)20-10-12-23(13-11-20)33-17-19-5-2-7-22(16-19)27(30)29-14-4-9-25(29)28(31)32/h2-3,5-8,10-13,15-16,25H,4,9,14,17H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyXOFIOLCXAZXTQZ-VWLOTQADSA-N
MW455.51 g/mol
LogP5.68
Rot. Bonds6

About (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565630) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565630
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2cccc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2o1
InChIInChI=1S/C28H25NO5/c1-18-15-21-6-3-8-24(26(21)34-18)20-10-12-23(13-11-20)33-17-19-5-2-7-22(16-19)27(30)29-14-4-9-25(29)28(31)32/h2-3,5-8,10-13,15-16,25H,4,9,14,17H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyXOFIOLCXAZXTQZ-VWLOTQADSA-N
XLogP5.68
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

Jnj-27390467
CID 44453028
[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanol
CID 11232950
(3S,5S)-1-(dibenzofuran-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-fluoropyrrolidin-2-one
CID 89789751
4-Benzofuran-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10391487
(2R,3R,4S)-4-Benzofuran-6-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10649266
(4-{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-phenyl)-morpholin-4-yl-methanone
CID 44374441
(3R,4R,5S)-4-acetamido-5-(dibenzofuran-2-ylmethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 168270944
{(2S)-1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]pyrrolidin-2-yl}methanol
CID 23723343
4-{2-[5-(Benzhydryl-carbamoyl)-benzofuran-2-yl]-phenoxy}-butyric acid
CID 10006358
(3R)-1-(2-{5-[4-(4-morpholinylcarbonyl)phenyl]-1-benzofuran-2-yl}ethyl)-3-pyrrolidinol
CID 10093599
(4-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-phenyl)-morpholin-4-yl-methanone
CID 10320608
4-[2-[5-[Bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
CID 10840710

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565630) is (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1cc2cccc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2o1.
What is the InChIKey of (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XOFIOLCXAZXTQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25NO5/c1-18-15-21-6-3-8-24(26(21)34-18)20-10-12-23(13-11-20)33-17-19-5-2-7-22(16-19)27(30)29-14-4-9-25(29)28(31)32/h2-3,5-8,10-13,15-16,25H,4,9,14,17H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).