[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate

C42H36N2O4 — CID 58090228

About [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate

[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate (PubChem CID 58090228) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate
• PubChem CID: 58090228
• Molecular Formula: C42H36N2O4
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.27
• IUPAC Name: [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(N(c2ccc(OC(O)CC)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C42H36N2O4/c1-3-41(45)47-39-27-23-37(24-28-39)44(38-25-29-40(30-26-38)48-42(46)4-2)36-21-17-32(18-22-36)31-15-19-35(20-16-31)43(33-11-7-5-8-12-33)34-13-9-6-10-14-34/h3,5-30,42,46H,1,4H2,2H3
• InChIKey: LBZJQFAZJWSEER-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate?

The IUPAC name of [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate (CID 58090228) is [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate.

What is the SMILES notation for [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate?

The canonical SMILES for [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(OC(O)CC)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate?

The InChIKey is LBZJQFAZJWSEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O4/c1-3-41(45)47-39-27-23-37(24-28-39)44(38-25-29-40(30-26-38)48-42(46)4-2)36-21-17-32(18-22-36)31-15-19-35(20-16-31)43(33-11-7-5-8-12-33)34-13-9-6-10-14-34/h3,5-30,42,46H,1,4H2,2H3.

What are the key properties of [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate?

[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate has a molecular weight of 632.76 g/mol, XLogP of 10.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 58090228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).