N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide

C53H66FN3O10 — CID 4005875

About N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide

N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 4005875) has the molecular formula C53H66FN3O10 and a molecular weight of 924.12 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 4005875
• Molecular Formula: C53H66FN3O10
• Molecular Weight: 924.12 g/mol
• Exact Mass: 923.47
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C53H66FN3O10/c1-2-29-64-53-48(56(35-37-19-22-39(54)23-20-37)49(60)26-21-36-12-3-4-13-36)34-46(55-67-50-18-7-10-30-63-50)44-31-38(14-5-8-27-58)43(17-6-9-28-59)51(52(44)53)45-33-42(24-25-47(45)66-53)65-41-16-11-15-40(32-41)57(61)62/h2,11,15-16,19-20,22-25,31-33,36,38,43,48,50-52,58-59H,1,3-10,12-14,17-18,21,26-30,34-35H2
• InChIKey: NVYMTVLBBIPCCV-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.12
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'nitro_group', '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-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide (CID 4005875) is N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide is C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is NVYMTVLBBIPCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66FN3O10/c1-2-29-64-53-48(56(35-37-19-22-39(54)23-20-37)49(60)26-21-36-12-3-4-13-36)34-46(55-67-50-18-7-10-30-63-50)44-31-38(14-5-8-27-58)43(17-6-9-28-59)51(52(44)53)45-33-42(24-25-47(45)66-53)65-41-16-11-15-40(32-41)57(61)62/h2,11,15-16,19-20,22-25,31-33,36,38,43,48,50-52,58-59H,1,3-10,12-14,17-18,21,26-30,34-35H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 924.12 g/mol, XLogP of 10.69, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 4005875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).