but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C48H65FN2O11 — CID 5148660

About but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 5148660) has the molecular formula C48H65FN2O11 and a molecular weight of 865.05 g/mol. Its IUPAC name is but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 5148660
• Molecular Formula: C48H65FN2O11
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.46
• IUPAC Name: but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCCOC(=O)N(CCOCCO)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(OCc5ccccc5F)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C48H65FN2O11/c1-3-5-26-58-47(55)51(21-28-56-29-24-54)43-32-41(50-62-44-18-10-13-27-57-44)38-30-34(14-8-11-22-52)37(16-9-12-23-53)45-39-31-36(59-33-35-15-6-7-17-40(35)49)19-20-42(39)61-48(43,46(38)45)60-25-4-2/h3-4,6-7,15,17,19-20,30-31,34,37,43-46,52-54H,1-2,5,8-14,16,18,21-29,32-33H2
• InChIKey: YZDPXIDNCZMQSF-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 157.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 5148660) is but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCCOC(=O)N(CCOCCO)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(OCc5ccccc5F)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is YZDPXIDNCZMQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65FN2O11/c1-3-5-26-58-47(55)51(21-28-56-29-24-54)43-32-41(50-62-44-18-10-13-27-57-44)38-30-34(14-8-11-22-52)37(16-9-12-23-53)45-39-31-36(59-33-35-15-6-7-17-40(35)49)19-20-42(39)61-48(43,46(38)45)60-25-4-2/h3-4,6-7,15,17,19-20,30-31,34,37,43-46,52-54H,1-2,5,8-14,16,18,21-29,32-33H2.

What are the key properties of but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 865.05 g/mol, XLogP of 7.59, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 5148660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).