5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid

C35H34BNO7 — CID 170812078

About 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid

5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid (PubChem CID 170812078) has the molecular formula C35H34BNO7 and a molecular weight of 591.47 g/mol. Its IUPAC name is 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid
• PubChem CID: 170812078
• Molecular Formula: C35H34BNO7
• Molecular Weight: 591.47 g/mol
• Exact Mass: 591.24
• IUPAC Name: 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid
• SMILES: CC1(C)OB(C(=Cc2ccc(-c3ccc(C(=O)O)o3)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C35H34BNO7/c1-34(2)35(3,4)44-36(43-34)24(19-22-13-15-23(16-14-22)30-17-18-31(42-30)32(38)39)20-37-33(40)41-21-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-19,29H,20-21H2,1-4H3,(H,37,40)(H,38,39)
• InChIKey: UJWZEAQFJAEJBM-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 107.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid?

The IUPAC name of 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid (CID 170812078) is 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid is CC1(C)OB(C(=Cc2ccc(-c3ccc(C(=O)O)o3)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid?

The InChIKey is UJWZEAQFJAEJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BNO7/c1-34(2)35(3,4)44-36(43-34)24(19-22-13-15-23(16-14-22)30-17-18-31(42-30)32(38)39)20-37-33(40)41-21-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-19,29H,20-21H2,1-4H3,(H,37,40)(H,38,39).

What are the key properties of 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid?

5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid has a molecular weight of 591.47 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 170812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).