[4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate

C42H42N2O4 — CID 87074341

About [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate

[4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate (PubChem CID 87074341) has the molecular formula C42H42N2O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate
• PubChem CID: 87074341
• Molecular Formula: C42H42N2O4
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.31
• IUPAC Name: [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(N(c2ccc(OC=O)cc2)c2ccc(-c3ccc(N(c4ccccc4)C(C)CCCCC)cc3)cc2)cc1
• InChI: InChI=1S/C42H42N2O4/c1-5-6-8-11-32(4)43(35-12-9-7-10-13-35)36-18-14-33(15-19-36)34-16-20-37(21-17-34)44(38-22-26-40(27-23-38)47-30-45)39-24-28-41(29-25-39)48-42(46)31(2)3/h7,9-10,12-30,32H,2,5-6,8,11H2,1,3-4H3
• InChIKey: OSJLQNGDMVMIHO-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate (CID 87074341) is [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N(c2ccc(OC=O)cc2)c2ccc(-c3ccc(N(c4ccccc4)C(C)CCCCC)cc3)cc2)cc1.

What is the InChIKey of [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate?

The InChIKey is OSJLQNGDMVMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O4/c1-5-6-8-11-32(4)43(35-12-9-7-10-13-35)36-18-14-33(15-19-36)34-16-20-37(21-17-34)44(38-22-26-40(27-23-38)47-30-45)39-24-28-41(29-25-39)48-42(46)31(2)3/h7,9-10,12-30,32H,2,5-6,8,11H2,1,3-4H3.

What are the key properties of [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate?

[4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate has a molecular weight of 638.81 g/mol, XLogP of 10.95, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87074341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).