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

C56H58FN3O7S — CID 4298143

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

N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 4298143) has the molecular formula C56H58FN3O7S and a molecular weight of 936.16 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 4298143
• Molecular Formula: C56H58FN3O7S
• Molecular Weight: 936.16 g/mol
• Exact Mass: 935.40
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C56H58FN3O7S/c1-3-31-64-56-52(60(36-39-17-21-43(57)22-18-39)55(63)41-19-15-38(35-58)16-20-41)34-50(59-65-37-40-11-5-4-6-12-40)48-32-42(13-7-9-29-61)47(14-8-10-30-62)53(54(48)56)49-33-45(25-28-51(49)67-56)66-44-23-26-46(68-2)27-24-44/h3-6,11-12,15-28,32-33,42,47,52-54,61-62H,1,7-10,13-14,29-31,34,36-37H2,2H3
• InChIKey: RHVSMCSPHHWBEY-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.16
LogP ≤ 5	11.39
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 N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide (CID 4298143) is N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide.

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

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide is C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)C32.

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

The InChIKey is RHVSMCSPHHWBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58FN3O7S/c1-3-31-64-56-52(60(36-39-17-21-43(57)22-18-39)55(63)41-19-15-38(35-58)16-20-41)34-50(59-65-37-40-11-5-4-6-12-40)48-32-42(13-7-9-29-61)47(14-8-10-30-62)53(54(48)56)49-33-45(25-28-51(49)67-56)66-44-23-26-46(68-2)27-24-44/h3-6,11-12,15-28,32-33,42,47,52-54,61-62H,1,7-10,13-14,29-31,34,36-37H2,2H3.

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

N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 936.16 g/mol, XLogP of 11.39, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 4298143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).