[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate

C34H31ClN2O7 — CID 58505031

About [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate (PubChem CID 58505031) has the molecular formula C34H31ClN2O7 and a molecular weight of 615.08 g/mol. Its IUPAC name is [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
• PubChem CID: 58505031
• Molecular Formula: C34H31ClN2O7
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.18
• IUPAC Name: [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
• SMILES: COc1ccc([N+](=O)[O-])cc1OCc1c(-c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC)ccc2c1C(C)=CC(C)(C)N2
• InChI: InChI=1S/C34H31ClN2O7/c1-20-18-34(2,3)36-28-14-13-25(27(32(20)28)19-43-31-16-23(37(39)40)10-15-29(31)41-4)26-12-11-24(17-30(26)42-5)44-33(38)21-6-8-22(35)9-7-21/h6-18,36H,19H2,1-5H3
• InChIKey: ACQZGNBUBWZMKG-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate?

The IUPAC name of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate (CID 58505031) is [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate is COc1ccc([N+](=O)[O-])cc1OCc1c(-c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC)ccc2c1C(C)=CC(C)(C)N2.

What is the InChIKey of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate?

The InChIKey is ACQZGNBUBWZMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O7/c1-20-18-34(2,3)36-28-14-13-25(27(32(20)28)19-43-31-16-23(37(39)40)10-15-29(31)41-4)26-12-11-24(17-30(26)42-5)44-33(38)21-6-8-22(35)9-7-21/h6-18,36H,19H2,1-5H3.

What are the key properties of [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate?

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate has a molecular weight of 615.08 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 58505031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).