3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one

About 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one

3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one (PubChem CID 149248385) has the molecular formula C27H26BCl2FN2O4 and a molecular weight of 543.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name	3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one
PubChem CID	149248385
Molecular Formula	C27H26BCl2FN2O4
Molecular Weight	543.23 g/mol
Exact Mass	542.13
IUPAC Name	3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one
SMILES	COC1(c2ccc(Cl)cc2)c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChI	InChI=1S/C27H26BCl2FN2O4/c1-25(2)26(3,4)37-28(36-25)17-12-21-23(22(31)13-17)27(35-5,16-6-8-18(29)9-7-16)33(24(21)34)15-20-11-10-19(30)14-32-20/h6-14H,15H2,1-5H3
InChIKey	XNODOYPFZVDNHS-UHFFFAOYSA-N
XLogP	5.33
TPSA	60.89 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.23
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one?

The IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one (CID 149248385) is 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one.

What is the SMILES notation for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one?

The canonical SMILES for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one is COC1(c2ccc(Cl)cc2)c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2C(=O)N1Cc1ccc(Cl)cn1.

What is the InChIKey of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one?

The InChIKey is XNODOYPFZVDNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BCl2FN2O4/c1-25(2)26(3,4)37-28(36-25)17-12-21-23(22(31)13-17)27(35-5,16-6-8-18(29)9-7-16)33(24(21)34)15-20-11-10-19(30)14-32-20/h6-14H,15H2,1-5H3.

What are the key properties of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one?

3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one has a molecular weight of 543.23 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindol-1-one is sourced from PubChem (CID 149248385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).