5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline

C25H25ClN2O4 — CID 126121963

About 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline

5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline (PubChem CID 126121963) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline.

Molecular Properties

• Compound Name: 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline
• PubChem CID: 126121963
• Molecular Formula: C25H25ClN2O4
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.15
• IUPAC Name: 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline
• SMILES: C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H25ClN2O4/c1-4-5-20-12-19(15-27-23-14-21(26)9-6-17(23)2)13-24(31-3)25(20)32-16-18-7-10-22(11-8-18)28(29)30/h4,6-14,27H,1,5,15-16H2,2-3H3
• InChIKey: SPORMWFBNCATMT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline?

The IUPAC name of 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline (CID 126121963) is 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline.

What is the SMILES notation for 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline?

The canonical SMILES for 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline is C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline?

The InChIKey is SPORMWFBNCATMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-4-5-20-12-19(15-27-23-14-21(26)9-6-17(23)2)13-24(31-3)25(20)32-16-18-7-10-22(11-8-18)28(29)30/h4,6-14,27H,1,5,15-16H2,2-3H3.

What are the key properties of 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline?

5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline has a molecular weight of 452.94 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126121963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).