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

C33H34BNO6 — CID 170811713

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

(E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 170811713) has the molecular formula C33H34BNO6 and a molecular weight of 551.45 g/mol. Its IUPAC name is (E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 170811713
• Molecular Formula: C33H34BNO6
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.25
• IUPAC Name: (E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC1(C)OB(C(=Cc2ccc(/C=C/C(=O)O)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C33H34BNO6/c1-32(2)33(3,4)41-34(40-32)24(19-23-15-13-22(14-16-23)17-18-30(36)37)20-35-31(38)39-21-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-19,29H,20-21H2,1-4H3,(H,35,38)(H,36,37)/b18-17+,24-19?
• InChIKey: QGOCWMJFVOZPSH-WPFRWFPDSA-N
• XLogP: 6.34
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid (CID 170811713) is (E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid.

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

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

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

The InChIKey is QGOCWMJFVOZPSH-WPFRWFPDSA-N. The full InChI is InChI=1S/C33H34BNO6/c1-32(2)33(3,4)41-34(40-32)24(19-23-15-13-22(14-16-23)17-18-30(36)37)20-35-31(38)39-21-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-19,29H,20-21H2,1-4H3,(H,35,38)(H,36,37)/b18-17+,24-19?.

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

(E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 551.45 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170811713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).