3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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

C54H71FN2O7 — CID 4552477

About 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 4552477) has the molecular formula C54H71FN2O7 and a molecular weight of 879.17 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 4552477
• Molecular Formula: C54H71FN2O7
• Molecular Weight: 879.17 g/mol
• Exact Mass: 878.52
• IUPAC Name: 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C54H71FN2O7/c1-7-30-61-54-49(57(35-39-19-22-41(55)23-20-39)50(60)27-21-38-14-8-9-15-38)34-47(56-64-53(4,5)6)45-32-40(16-10-12-28-58)44(17-11-13-29-59)51(52(45)54)46-33-43(25-26-48(46)63-54)62-42-24-18-36(2)37(3)31-42/h7,18-20,22-26,31-33,38,40,44,49,51-52,58-59H,1,8-17,21,27-30,34-35H2,2-6H3
• InChIKey: IXOLEEULQBTDOP-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.17
LogP ≤ 5	11.67
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-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 4552477) is 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32.

What is the InChIKey of 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 IXOLEEULQBTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71FN2O7/c1-7-30-61-54-49(57(35-39-19-22-41(55)23-20-39)50(60)27-21-38-14-8-9-15-38)34-47(56-64-53(4,5)6)45-32-40(16-10-12-28-58)44(17-11-13-29-59)51(52(45)54)46-33-43(25-26-48(46)63-54)62-42-24-18-36(2)37(3)31-42/h7,18-20,22-26,31-33,38,40,44,49,51-52,58-59H,1,8-17,21,27-30,34-35H2,2-6H3.

What are the key properties of 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 879.17 g/mol, XLogP of 11.67, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 4552477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).