2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene

C32H31NO5 — CID 68509806

About 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene

2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene (PubChem CID 68509806) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene
• PubChem CID: 68509806
• Molecular Formula: C32H31NO5
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene
• SMILES: COc1ccc(COc2c(/C=C\c3ccc(OCCCCc4ccccc4)cc3)cccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H31NO5/c1-36-29-19-16-27(17-20-29)24-38-32-28(11-7-12-31(32)33(34)35)18-13-26-14-21-30(22-15-26)37-23-6-5-10-25-8-3-2-4-9-25/h2-4,7-9,11-22H,5-6,10,23-24H2,1H3/b18-13-
• InChIKey: DOORKYXHKBLZTM-AQTBWJFISA-N
• XLogP: 7.75
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene?

The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene (CID 68509806) is 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene.

What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene?

The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene is COc1ccc(COc2c(/C=C\c3ccc(OCCCCc4ccccc4)cc3)cccc2[N+](=O)[O-])cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene?

The InChIKey is DOORKYXHKBLZTM-AQTBWJFISA-N. The full InChI is InChI=1S/C32H31NO5/c1-36-29-19-16-27(17-20-29)24-38-32-28(11-7-12-31(32)33(34)35)18-13-26-14-21-30(22-15-26)37-23-6-5-10-25-8-3-2-4-9-25/h2-4,7-9,11-22H,5-6,10,23-24H2,1H3/b18-13-.

What are the key properties of 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene?

2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene has a molecular weight of 509.60 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene is sourced from PubChem (CID 68509806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).