N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C35H30ClN3O5 — CID 3107711

About N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 3107711) has the molecular formula C35H30ClN3O5 and a molecular weight of 608.09 g/mol. Its IUPAC name is N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 3107711
• Molecular Formula: C35H30ClN3O5
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.19
• IUPAC Name: N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3cc(Oc4ccc(Cl)cc4C4CCCCC4)cc([N+](=O)[O-])c3)c3ccccc3n2)cc1
• InChI: InChI=1S/C35H30ClN3O5/c1-43-27-14-11-23(12-15-27)33-21-31(29-9-5-6-10-32(29)38-33)35(40)37-25-18-26(39(41)42)20-28(19-25)44-34-16-13-24(36)17-30(34)22-7-3-2-4-8-22/h5-6,9-22H,2-4,7-8H2,1H3,(H,37,40)
• InChIKey: XXPZDVVWLABDJM-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 3107711) is N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?

The canonical SMILES for N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3cc(Oc4ccc(Cl)cc4C4CCCCC4)cc([N+](=O)[O-])c3)c3ccccc3n2)cc1.

What is the InChIKey of N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?

The InChIKey is XXPZDVVWLABDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O5/c1-43-27-14-11-23(12-15-27)33-21-31(29-9-5-6-10-32(29)38-33)35(40)37-25-18-26(39(41)42)20-28(19-25)44-34-16-13-24(36)17-30(34)22-7-3-2-4-8-22/h5-6,9-22H,2-4,7-8H2,1H3,(H,37,40).

What are the key properties of N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?

N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 608.09 g/mol, XLogP of 9.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3107711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).