3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid

C27H30BCl2NO6 — CID 142704718

About 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid

3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid (PubChem CID 142704718) has the molecular formula C27H30BCl2NO6 and a molecular weight of 546.26 g/mol. Its IUPAC name is 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid
• PubChem CID: 142704718
• Molecular Formula: C27H30BCl2NO6
• Molecular Weight: 546.26 g/mol
• Exact Mass: 545.15
• IUPAC Name: 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid
• SMILES: COc1c(CC(NC(=O)c2c(Cl)cccc2Cl)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O
• InChI: InChI=1S/C27H30BCl2NO6/c1-26(2)15-12-19(26)27(3)20(13-15)36-28(37-27)21(31-24(32)22-17(29)9-6-10-18(22)30)11-14-7-5-8-16(25(33)34)23(14)35-4/h5-10,15,19-21H,11-13H2,1-4H3,(H,31,32)(H,33,34)
• InChIKey: MEDWQRHPIJYJQU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.26
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?

The IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid (CID 142704718) is 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid.

What is the SMILES notation for 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?

The canonical SMILES for 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid is COc1c(CC(NC(=O)c2c(Cl)cccc2Cl)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O.

What is the InChIKey of 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?

The InChIKey is MEDWQRHPIJYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BCl2NO6/c1-26(2)15-12-19(26)27(3)20(13-15)36-28(37-27)21(31-24(32)22-17(29)9-6-10-18(22)30)11-14-7-5-8-16(25(33)34)23(14)35-4/h5-10,15,19-21H,11-13H2,1-4H3,(H,31,32)(H,33,34).

What are the key properties of 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?

3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid has a molecular weight of 546.26 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 142704718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).