[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate

C30H33Cl2NO7 — CID 54405113

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate (PubChem CID 54405113) has the molecular formula C30H33Cl2NO7 and a molecular weight of 590.50 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
• PubChem CID: 54405113
• Molecular Formula: C30H33Cl2NO7
• Molecular Weight: 590.50 g/mol
• Exact Mass: 589.16
• IUPAC Name: [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
• SMILES: COc1c(C)ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)c(OC)c2Cl)c1Cl
• InChI: InChI=1S/C30H33Cl2NO7/c1-16-8-11-19(24(31)26(16)37-6)28(35)39-22-13-10-18(21(34)15-33-30(3,4)5)14-23(22)40-29(36)20-12-9-17(2)27(38-7)25(20)32/h8-14,21,33-34H,15H2,1-7H3
• InChIKey: VQDNMSKAXKKZRI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate?

The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate (CID 54405113) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate.

What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate?

The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate is COc1c(C)ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)c(OC)c2Cl)c1Cl.

What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate?

The InChIKey is VQDNMSKAXKKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2NO7/c1-16-8-11-19(24(31)26(16)37-6)28(35)39-22-13-10-18(21(34)15-33-30(3,4)5)14-23(22)40-29(36)20-12-9-17(2)27(38-7)25(20)32/h8-14,21,33-34H,15H2,1-7H3.

What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate?

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate has a molecular weight of 590.50 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate is sourced from PubChem (CID 54405113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).