3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate

C45H41NO6 — CID 135253989

About 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate

3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate (PubChem CID 135253989) has the molecular formula C45H41NO6 and a molecular weight of 691.82 g/mol. Its IUPAC name is 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
• PubChem CID: 135253989
• Molecular Formula: C45H41NO6
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.29
• IUPAC Name: 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3cc4ccccc4c4ccccc34)c2)cc1
• InChI: InChI=1S/C45H41NO6/c1-4-44(47)51-28-10-26-49-37-22-18-34(19-23-37)46(35-20-24-38(25-21-35)50-27-11-29-52-45(48)5-2)36-17-16-32(3)42(31-36)43-30-33-12-6-7-13-39(33)40-14-8-9-15-41(40)43/h4-9,12-25,30-31H,1-2,10-11,26-29H2,3H3
• InChIKey: LPGZGQXJRRXLRY-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?

The IUPAC name of 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate (CID 135253989) is 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate.

What is the SMILES notation for 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?

The canonical SMILES for 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3cc4ccccc4c4ccccc34)c2)cc1.

What is the InChIKey of 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?

The InChIKey is LPGZGQXJRRXLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NO6/c1-4-44(47)51-28-10-26-49-37-22-18-34(19-23-37)46(35-20-24-38(25-21-35)50-27-11-29-52-45(48)5-2)36-17-16-32(3)42(31-36)43-30-33-12-6-7-13-39(33)40-14-8-9-15-41(40)43/h4-9,12-25,30-31H,1-2,10-11,26-29H2,3H3.

What are the key properties of 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?

3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate has a molecular weight of 691.82 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 135253989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).