[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone

C20H19ClN2O4 — CID 44627148

IUPAC[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1
InChIInChI=1S/C20H19ClN2O4/c21-15-9-14(16(24)10-17(15)25)19(26)23-11-12-5-1-2-6-13(12)18(23)20(27)22-7-3-4-8-22/h1-2,5-6,9-10,18,24-25H,3-4,7-8,11H2/t18-/m1/s1
InChIKeyOMUNXMLDEXCDQI-GOSISDBHSA-N
MW386.84 g/mol
LogP3.07
Rot. Bonds2

About [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone

[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44627148) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID44627148
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1
InChIInChI=1S/C20H19ClN2O4/c21-15-9-14(16(24)10-17(15)25)19(26)23-11-12-5-1-2-6-13(12)18(23)20(27)22-7-3-4-8-22/h1-2,5-6,9-10,18,24-25H,3-4,7-8,11H2/t18-/m1/s1
InChIKeyOMUNXMLDEXCDQI-GOSISDBHSA-N
XLogP3.07
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone (CID 44627148) is [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1.
What is the InChIKey of [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OMUNXMLDEXCDQI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-15-9-14(16(24)10-17(15)25)19(26)23-11-12-5-1-2-6-13(12)18(23)20(27)22-7-3-4-8-22/h1-2,5-6,9-10,18,24-25H,3-4,7-8,11H2/t18-/m1/s1.
What are the key properties of [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone?
[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 386.84 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44627148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).