3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline

C42H36N2O4 — CID 18996817

About 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline

3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline (PubChem CID 18996817) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
• PubChem CID: 18996817
• Molecular Formula: C42H36N2O4
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.27
• IUPAC Name: 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
• SMILES: COc1cccc(N(c2ccc(C#Cc3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)cc2)c2cccc(OC)c2)c1
• InChI: InChI=1S/C42H36N2O4/c1-45-39-13-5-9-35(27-39)43(36-10-6-14-40(28-36)46-2)33-23-19-31(20-24-33)17-18-32-21-25-34(26-22-32)44(37-11-7-15-41(29-37)47-3)38-12-8-16-42(30-38)48-4/h5-16,19-30H,1-4H3
• InChIKey: LMXXFALNNXZMTF-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline?

The IUPAC name of 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline (CID 18996817) is 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline.

What is the SMILES notation for 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline?

The canonical SMILES for 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline is COc1cccc(N(c2ccc(C#Cc3ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc3)cc2)c2cccc(OC)c2)c1.

What is the InChIKey of 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline?

The InChIKey is LMXXFALNNXZMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O4/c1-45-39-13-5-9-35(27-39)43(36-10-6-14-40(28-36)46-2)33-23-19-31(20-24-33)17-18-32-21-25-34(26-22-32)44(37-11-7-15-41(29-37)47-3)38-12-8-16-42(30-38)48-4/h5-16,19-30H,1-4H3.

What are the key properties of 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline?

3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline has a molecular weight of 632.76 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline is sourced from PubChem (CID 18996817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).