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-propylcarbamate

C47H63FN2O9 — CID 3956249

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-propylcarbamate

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-propylcarbamate (PubChem CID 3956249) has the molecular formula C47H63FN2O9 and a molecular weight of 819.02 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-propylcarbamate.

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-propylcarbamate
• PubChem CID: 3956249
• Molecular Formula: C47H63FN2O9
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.45
• 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-propylcarbamate
• SMILES: C=CCCOC(=O)N(CCC)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(OCc5ccccc5F)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C47H63FN2O9/c1-4-7-27-55-46(53)50(23-5-2)42-31-40(49-59-43-20-12-15-28-54-43)37-29-33(16-10-13-24-51)36(18-11-14-25-52)44-38-30-35(56-32-34-17-8-9-19-39(34)48)21-22-41(38)58-47(42,45(37)44)57-26-6-3/h4,6,8-9,17,19,21-22,29-30,33,36,42-45,51-52H,1,3,5,7,10-16,18,20,23-28,31-32H2,2H3
• InChIKey: ISCDZODOTNKZDJ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-propylcarbamate?

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-propylcarbamate (CID 3956249) 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-propylcarbamate.

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-propylcarbamate?

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-propylcarbamate is C=CCCOC(=O)N(CCC)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-propylcarbamate?

The InChIKey is ISCDZODOTNKZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63FN2O9/c1-4-7-27-55-46(53)50(23-5-2)42-31-40(49-59-43-20-12-15-28-54-43)37-29-33(16-10-13-24-51)36(18-11-14-25-52)44-38-30-35(56-32-34-17-8-9-19-39(34)48)21-22-41(38)58-47(42,45(37)44)57-26-6-3/h4,6,8-9,17,19,21-22,29-30,33,36,42-45,51-52H,1,3,5,7,10-16,18,20,23-28,31-32H2,2H3.

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-propylcarbamate?

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-propylcarbamate has a molecular weight of 819.02 g/mol, XLogP of 8.99, 22 rotatable bonds, 2 hydrogen bond donors, and 10 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-propylcarbamate is sourced from PubChem (CID 3956249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).