4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate

C74H83NO15 — CID 147405909

About 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 147405909) has the molecular formula C74H83NO15 and a molecular weight of 1226.47 g/mol. Its IUPAC name is 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 147405909
• Molecular Formula: C74H83NO15
• Molecular Weight: 1226.47 g/mol
• Exact Mass: 1225.58
• IUPAC Name: 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(CCOC(=O)c2ccc3c(c2)c(Oc2ccc(OCCCCCC)cc2)nc2cc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCc6ccc(OCCCCCCOC(=O)C=C)cc6)cc5)CC4)ccc23)cc1
• InChI: InChI=1S/C74H83NO15/c1-4-7-8-13-44-83-60-31-35-62(36-32-60)88-71-67-51-57(72(78)87-50-43-54-20-29-59(30-21-54)82-46-15-10-12-17-48-86-70(77)6-3)26-40-65(67)66-41-39-64(52-68(66)75-71)90-74(80)56-24-22-55(23-25-56)73(79)89-63-37-33-61(34-38-63)84-49-42-53-18-27-58(28-19-53)81-45-14-9-11-16-47-85-69(76)5-2/h5-6,18-21,26-41,51-52,55-56H,2-4,7-17,22-25,42-50H2,1H3
• InChIKey: DPQVSCDDSYQOJG-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 190.54 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.47
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate (CID 147405909) is 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(CCOC(=O)c2ccc3c(c2)c(Oc2ccc(OCCCCCC)cc2)nc2cc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCc6ccc(OCCCCCCOC(=O)C=C)cc6)cc5)CC4)ccc23)cc1.

What is the InChIKey of 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is DPQVSCDDSYQOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H83NO15/c1-4-7-8-13-44-83-60-31-35-62(36-32-60)88-71-67-51-57(72(78)87-50-43-54-20-29-59(30-21-54)82-46-15-10-12-17-48-86-70(77)6-3)26-40-65(67)66-41-39-64(52-68(66)75-71)90-74(80)56-24-22-55(23-25-56)73(79)89-63-37-33-61(34-38-63)84-49-42-53-18-27-58(28-19-53)81-45-14-9-11-16-47-85-69(76)5-2/h5-6,18-21,26-41,51-52,55-56H,2-4,7-17,22-25,42-50H2,1H3.

What are the key properties of 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1226.47 g/mol, XLogP of 15.81, 38 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 147405909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).