1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol

C39H35N3O2 — CID 71172358

About 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol

1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol (PubChem CID 71172358) has the molecular formula C39H35N3O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol.

Molecular Properties

• Compound Name: 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
• PubChem CID: 71172358
• Molecular Formula: C39H35N3O2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.27
• IUPAC Name: 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
• SMILES: Cc1ccc2ccc(OCC(O)CN(/N=C\c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3)cc2c1
• InChI: InChI=1S/C39H35N3O2/c1-30-17-20-32-21-24-39(26-33(32)25-30)44-29-38(43)28-41(34-11-5-2-6-12-34)40-27-31-18-22-37(23-19-31)42(35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-27,38,43H,28-29H2,1H3/b40-27-
• InChIKey: WWYHIQLARPRMGD-DPVRLLIJSA-N
• XLogP: 8.90
• TPSA: 48.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The IUPAC name of 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol (CID 71172358) is 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol.

What is the SMILES notation for 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The canonical SMILES for 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol is Cc1ccc2ccc(OCC(O)CN(/N=C\c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3)cc2c1.

What is the InChIKey of 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

The InChIKey is WWYHIQLARPRMGD-DPVRLLIJSA-N. The full InChI is InChI=1S/C39H35N3O2/c1-30-17-20-32-21-24-39(26-33(32)25-30)44-29-38(43)28-41(34-11-5-2-6-12-34)40-27-31-18-22-37(23-19-31)42(35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-27,38,43H,28-29H2,1H3/b40-27-.

What are the key properties of 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol?

1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol has a molecular weight of 577.73 g/mol, XLogP of 8.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-methylnaphthalen-2-yl)oxy-3-(N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol is sourced from PubChem (CID 71172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).