2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide

C28H35BN2O6 — CID 174060660

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide
SMILESCOCC(C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35BN2O6/c1-27(2)28(3,4)37-29(36-27)23(17-11-14-19-12-7-6-8-13-19)30-24(32)22(18-35-5)31-25(33)20-15-9-10-16-21(20)26(31)34/h6-10,12-13,15-16,22-23H,11,14,17-18H2,1-5H3,(H,30,32)
InChIKeyUBXGCPOFZLAEIY-UHFFFAOYSA-N
MW506.41 g/mol
LogP3.44
Rot. Bonds10

About 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide

2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide (PubChem CID 174060660) has the molecular formula C28H35BN2O6 and a molecular weight of 506.41 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide
PubChem CID174060660
Molecular FormulaC28H35BN2O6
Molecular Weight506.41 g/mol
Exact Mass506.26
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide
SMILESCOCC(C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35BN2O6/c1-27(2)28(3,4)37-29(36-27)23(17-11-14-19-12-7-6-8-13-19)30-24(32)22(18-35-5)31-25(33)20-15-9-10-16-21(20)26(31)34/h6-10,12-13,15-16,22-23H,11,14,17-18H2,1-5H3,(H,30,32)
InChIKeyUBXGCPOFZLAEIY-UHFFFAOYSA-N
XLogP3.44
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide (CID 174060660) is 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide is COCC(C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide?
The InChIKey is UBXGCPOFZLAEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BN2O6/c1-27(2)28(3,4)37-29(36-27)23(17-11-14-19-12-7-6-8-13-19)30-24(32)22(18-35-5)31-25(33)20-15-9-10-16-21(20)26(31)34/h6-10,12-13,15-16,22-23H,11,14,17-18H2,1-5H3,(H,30,32).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide?
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide has a molecular weight of 506.41 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide is sourced from PubChem (CID 174060660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).