2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid

C26H34BNO5 — CID 42637650

IUPAC2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid
SMILESCC1(C)OB(CCCCCC(C(=O)O)C(=O)Nc2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C26H34BNO5/c1-25(2)26(3,4)33-27(32-25)17-10-6-9-16-22(24(30)31)23(29)28-21-15-11-14-20(18-21)19-12-7-5-8-13-19/h5,7-8,11-15,18,22H,6,9-10,16-17H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyQWSCZZMAQRZXNW-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.65
Rot. Bonds10

About 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid

2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid (PubChem CID 42637650) has the molecular formula C26H34BNO5 and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid.

Molecular Properties

Compound Name2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid
PubChem CID42637650
Molecular FormulaC26H34BNO5
Molecular Weight451.37 g/mol
Exact Mass451.25
IUPAC Name2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid
SMILESCC1(C)OB(CCCCCC(C(=O)O)C(=O)Nc2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C26H34BNO5/c1-25(2)26(3,4)33-27(32-25)17-10-6-9-16-22(24(30)31)23(29)28-21-15-11-14-20(18-21)19-12-7-5-8-13-19/h5,7-8,11-15,18,22H,6,9-10,16-17H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyQWSCZZMAQRZXNW-UHFFFAOYSA-N
XLogP5.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid?
The IUPAC name of 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid (CID 42637650) is 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid.
What is the SMILES notation for 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid?
The canonical SMILES for 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid is CC1(C)OB(CCCCCC(C(=O)O)C(=O)Nc2cccc(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid?
The InChIKey is QWSCZZMAQRZXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BNO5/c1-25(2)26(3,4)33-27(32-25)17-10-6-9-16-22(24(30)31)23(29)28-21-15-11-14-20(18-21)19-12-7-5-8-13-19/h5,7-8,11-15,18,22H,6,9-10,16-17H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid?
2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid has a molecular weight of 451.37 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenylphenyl)carbamoyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoic acid is sourced from PubChem (CID 42637650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).