2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid

C48H47BCl2N4O8 — CID 167695473

IUPAC2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid
SMILESCc1ccccc1B(O)O.Cc1ccccc1Oc1ccc(C2CCN(C(=O)c3ncccc3Cl)C2)c(CO)c1.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ncccc2Cl)C1
InChIInChI=1S/C24H23ClN2O3.C17H15ClN2O3.C7H9BO2/c1-16-5-2-3-7-22(16)30-19-8-9-20(18(13-19)15-28)17-10-12-27(14-17)24(29)23-21(25)6-4-11-26-23;18-15-2-1-6-19-16(15)17(23)20-7-5-11(9-20)14-4-3-13(22)8-12(14)10-21;1-6-4-2-3-5-7(6)8(9)10/h2-9,11,13,17,28H,10,12,14-15H2,1H3;1-4,6,8,10-11,22H,5,7,9H2;2-5,9-10H,1H3
InChIKeyXOXWBLYVGFOADX-UHFFFAOYSA-N
MW889.64 g/mol
LogP7.52
Rot. Bonds9

About 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid

2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid (PubChem CID 167695473) has the molecular formula C48H47BCl2N4O8 and a molecular weight of 889.64 g/mol. Its IUPAC name is 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid.

Molecular Properties

Compound Name2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid
PubChem CID167695473
Molecular FormulaC48H47BCl2N4O8
Molecular Weight889.64 g/mol
Exact Mass888.29
IUPAC Name2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid
SMILESCc1ccccc1B(O)O.Cc1ccccc1Oc1ccc(C2CCN(C(=O)c3ncccc3Cl)C2)c(CO)c1.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ncccc2Cl)C1
InChIInChI=1S/C24H23ClN2O3.C17H15ClN2O3.C7H9BO2/c1-16-5-2-3-7-22(16)30-19-8-9-20(18(13-19)15-28)17-10-12-27(14-17)24(29)23-21(25)6-4-11-26-23;18-15-2-1-6-19-16(15)17(23)20-7-5-11(9-20)14-4-3-13(22)8-12(14)10-21;1-6-4-2-3-5-7(6)8(9)10/h2-9,11,13,17,28H,10,12,14-15H2,1H3;1-4,6,8,10-11,22H,5,7,9H2;2-5,9-10H,1H3
InChIKeyXOXWBLYVGFOADX-UHFFFAOYSA-N
XLogP7.52
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.64
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde
CID 156814694
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde
CID 166004287
(3-chloro-2-pyridinyl)-[3-[4-[(4-fluorophenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
CID 156815571
[4-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
CID 156815708
CID 167637456
CID 167637456
3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
CID 156814653
CID 167589546
CID 167589546
(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
CID 166683182
2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
CID 156814634
3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde
CID 166683297
[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
CID 175576212
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid?
The IUPAC name of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid (CID 167695473) is 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid.
What is the SMILES notation for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid?
The canonical SMILES for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid is Cc1ccccc1B(O)O.Cc1ccccc1Oc1ccc(C2CCN(C(=O)c3ncccc3Cl)C2)c(CO)c1.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ncccc2Cl)C1.
What is the InChIKey of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid?
The InChIKey is XOXWBLYVGFOADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3.C17H15ClN2O3.C7H9BO2/c1-16-5-2-3-7-22(16)30-19-8-9-20(18(13-19)15-28)17-10-12-27(14-17)24(29)23-21(25)6-4-11-26-23;18-15-2-1-6-19-16(15)17(23)20-7-5-11(9-20)14-4-3-13(22)8-12(14)10-21;1-6-4-2-3-5-7(6)8(9)10/h2-9,11,13,17,28H,10,12,14-15H2,1H3;1-4,6,8,10-11,22H,5,7,9H2;2-5,9-10H,1H3.
What are the key properties of 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid?
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid has a molecular weight of 889.64 g/mol, XLogP of 7.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid is sourced from PubChem (CID 167695473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).