(5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid

C27H27BCl2N2O5 — CID 162208577

IUPAC(5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid
SMILESCOc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(O)c(Cl)c2)ccc1C1CC1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3.C6H6BClO2/c1-27-21-15(12-2-3-12)6-7-18(24-21)16(11-14-5-9-20(26)23-14)13-4-8-19(25)17(22)10-13;8-6-3-1-5(2-4-6)7(9)10/h4,6-8,10-12,14,25H,2-3,5,9H2,1H3,(H,23,26);1-4,9-10H/b16-11+;/t14-;/m1./s1
InChIKeyZSNNJFAHBWJGFV-HUGDLIDVSA-N
MW541.24 g/mol
LogP4.06
Rot. Bonds6

About (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid

(5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid (PubChem CID 162208577) has the molecular formula C27H27BCl2N2O5 and a molecular weight of 541.24 g/mol. Its IUPAC name is (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid.

Molecular Properties

Compound Name(5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid
PubChem CID162208577
Molecular FormulaC27H27BCl2N2O5
Molecular Weight541.24 g/mol
Exact Mass540.14
IUPAC Name(5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid
SMILESCOc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(O)c(Cl)c2)ccc1C1CC1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3.C6H6BClO2/c1-27-21-15(12-2-3-12)6-7-18(24-21)16(11-14-5-9-20(26)23-14)13-4-8-19(25)17(22)10-13;8-6-3-1-5(2-4-6)7(9)10/h4,6-8,10-12,14,25H,2-3,5,9H2,1H3,(H,23,26);1-4,9-10H/b16-11+;/t14-;/m1./s1
InChIKeyZSNNJFAHBWJGFV-HUGDLIDVSA-N
XLogP4.06
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.24
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid?
The IUPAC name of (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid (CID 162208577) is (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid.
What is the SMILES notation for (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid?
The canonical SMILES for (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid is COc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(O)c(Cl)c2)ccc1C1CC1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid?
The InChIKey is ZSNNJFAHBWJGFV-HUGDLIDVSA-N. The full InChI is InChI=1S/C21H21ClN2O3.C6H6BClO2/c1-27-21-15(12-2-3-12)6-7-18(24-21)16(11-14-5-9-20(26)23-14)13-4-8-19(25)17(22)10-13;8-6-3-1-5(2-4-6)7(9)10/h4,6-8,10-12,14,25H,2-3,5,9H2,1H3,(H,23,26);1-4,9-10H/b16-11+;/t14-;/m1./s1.
What are the key properties of (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid?
(5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid has a molecular weight of 541.24 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E)-2-(3-chloro-4-hydroxyphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one;(4-chlorophenyl)boronic acid is sourced from PubChem (CID 162208577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).