[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate

C27H25NO5 — CID 90385049

IUPAC[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1)c1cccc(COc2ccc(-c3cccc4c3OCC4)cc2)c1
InChIInChI=1S/C27H25NO5/c29-26(33-27(30)24-8-3-14-28-24)21-6-1-4-18(16-21)17-32-22-11-9-19(10-12-22)23-7-2-5-20-13-15-31-25(20)23/h1-2,4-7,9-12,16,24,28H,3,8,13-15,17H2/t24-/m0/s1
InChIKeyRQDXFHYLQHAQSR-DEOSSOPVSA-N
MW443.50 g/mol
LogP4.30
Rot. Bonds6

About [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate

[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 90385049) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID90385049
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1)c1cccc(COc2ccc(-c3cccc4c3OCC4)cc2)c1
InChIInChI=1S/C27H25NO5/c29-26(33-27(30)24-8-3-14-28-24)21-6-1-4-18(16-21)17-32-22-11-9-19(10-12-22)23-7-2-5-20-13-15-31-25(20)23/h1-2,4-7,9-12,16,24,28H,3,8,13-15,17H2/t24-/m0/s1
InChIKeyRQDXFHYLQHAQSR-DEOSSOPVSA-N
XLogP4.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate (CID 90385049) is [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate is O=C(OC(=O)[C@@H]1CCCN1)c1cccc(COc2ccc(-c3cccc4c3OCC4)cc2)c1.
What is the InChIKey of [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is RQDXFHYLQHAQSR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25NO5/c29-26(33-27(30)24-8-3-14-28-24)21-6-1-4-18(16-21)17-32-22-11-9-19(10-12-22)23-7-2-5-20-13-15-31-25(20)23/h1-2,4-7,9-12,16,24,28H,3,8,13-15,17H2/t24-/m0/s1.
What are the key properties of [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate?
[3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 90385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).