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

C32H34BNO7 — CID 170811755

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

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid (PubChem CID 170811755) has the molecular formula C32H34BNO7 and a molecular weight of 555.44 g/mol. Its IUPAC name is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid
• PubChem CID: 170811755
• Molecular Formula: C32H34BNO7
• Molecular Weight: 555.44 g/mol
• Exact Mass: 555.24
• IUPAC Name: 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C32H34BNO7/c1-31(2)32(3,4)41-33(40-31)22(16-20-14-15-21(29(35)36)17-28(20)38-5)18-34-30(37)39-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19H2,1-5H3,(H,34,37)(H,35,36)
• InChIKey: HXUIKAMLZXPSRM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	5.95
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 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid (CID 170811755) is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is HXUIKAMLZXPSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BNO7/c1-31(2)32(3,4)41-33(40-31)22(16-20-14-15-21(29(35)36)17-28(20)38-5)18-34-30(37)39-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19H2,1-5H3,(H,34,37)(H,35,36).

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

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid has a molecular weight of 555.44 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid is sourced from PubChem (CID 170811755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).