3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide

C54H65FN2O7 — CID 3649905

About 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 3649905) has the molecular formula C54H65FN2O7 and a molecular weight of 873.12 g/mol. Its IUPAC name is 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 3649905
• Molecular Formula: C54H65FN2O7
• Molecular Weight: 873.12 g/mol
• Exact Mass: 872.48
• IUPAC Name: 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C54H65FN2O7/c1-3-31-61-54-50(57(36-38-19-23-42(55)24-20-38)51(60)28-21-37-13-5-6-14-37)35-48(56-62-4-2)46-33-41(17-9-11-29-58)45(18-10-12-30-59)52(53(46)54)47-34-44(26-27-49(47)64-54)63-43-25-22-39-15-7-8-16-40(39)32-43/h3,7-8,15-16,19-20,22-27,32-34,37,41,45,50,52-53,58-59H,1,4-6,9-14,17-18,21,28-31,35-36H2,2H3
• InChIKey: UFOUYDMFNUTQPX-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 3649905) is 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide is C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32.

What is the InChIKey of 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is UFOUYDMFNUTQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65FN2O7/c1-3-31-61-54-50(57(36-38-19-23-42(55)24-20-38)51(60)28-21-37-13-5-6-14-37)35-48(56-62-4-2)46-33-41(17-9-11-29-58)45(18-10-12-30-59)52(53(46)54)47-34-44(26-27-49(47)64-54)63-43-25-22-39-15-7-8-16-40(39)32-43/h3,7-8,15-16,19-20,22-27,32-34,37,41,45,50,52-53,58-59H,1,4-6,9-14,17-18,21,28-31,35-36H2,2H3.

What are the key properties of 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide?

3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 873.12 g/mol, XLogP of 11.42, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 3649905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).