[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

C21H20ClNO4 — CID 45352254

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESO=C(OCc1ccc(C(=O)N2CCCC2)cc1)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C21H20ClNO4/c22-17-7-8-18-16(11-17)12-19(27-18)21(25)26-13-14-3-5-15(6-4-14)20(24)23-9-1-2-10-23/h3-8,11,19H,1-2,9-10,12-13H2
InChIKeyLSGJEBGEQKQGRU-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.62
Rot. Bonds4

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 45352254) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID45352254
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESO=C(OCc1ccc(C(=O)N2CCCC2)cc1)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C21H20ClNO4/c22-17-7-8-18-16(11-17)12-19(27-18)21(25)26-13-14-3-5-15(6-4-14)20(24)23-9-1-2-10-23/h3-8,11,19H,1-2,9-10,12-13H2
InChIKeyLSGJEBGEQKQGRU-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 47014381
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 167880133
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
6-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24655378
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635144
1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 40765303
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850188
6-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42897099

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (CID 45352254) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is O=C(OCc1ccc(C(=O)N2CCCC2)cc1)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is LSGJEBGEQKQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c22-17-7-8-18-16(11-17)12-19(27-18)21(25)26-13-14-3-5-15(6-4-14)20(24)23-9-1-2-10-23/h3-8,11,19H,1-2,9-10,12-13H2.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 45352254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).