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

C52H67FN2O7 — CID 3605846

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

3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide (PubChem CID 3605846) has the molecular formula C52H67FN2O7 and a molecular weight of 851.11 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide
• PubChem CID: 3605846
• Molecular Formula: C52H67FN2O7
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.49
• IUPAC Name: 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide
• SMILES: C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C52H67FN2O7/c1-3-28-55(49(58)27-24-37-16-8-9-17-37)48-34-46(54-61-35-38-18-6-5-7-19-38)43-32-39(20-12-14-29-56)42(22-13-15-30-57)50-44-33-41(59-36-40-21-10-11-23-45(40)53)25-26-47(44)62-52(48,51(43)50)60-31-4-2/h4-7,10-11,18-19,21,23,25-26,32-33,37,39,42,48,50-51,56-57H,2-3,8-9,12-17,20,22,24,27-31,34-36H2,1H3
• InChIKey: UUDONTYRNYZQQF-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	10.45
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-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide?

The IUPAC name of 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide (CID 3605846) is 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide.

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

The canonical SMILES for 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)CCC1CCCC1)C32.

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

The InChIKey is UUDONTYRNYZQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67FN2O7/c1-3-28-55(49(58)27-24-37-16-8-9-17-37)48-34-46(54-61-35-38-18-6-5-7-19-38)43-32-39(20-12-14-29-56)42(22-13-15-30-57)50-44-33-41(59-36-40-21-10-11-23-45(40)53)25-26-47(44)62-52(48,51(43)50)60-31-4-2/h4-7,10-11,18-19,21,23,25-26,32-33,37,39,42,48,50-51,56-57H,2-3,8-9,12-17,20,22,24,27-31,34-36H2,1H3.

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

3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide has a molecular weight of 851.11 g/mol, XLogP of 10.45, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylpropanamide is sourced from PubChem (CID 3605846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).