(4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C52H60N4O12 — CID 3498858

About (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

(4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 3498858) has the molecular formula C52H60N4O12 and a molecular weight of 933.07 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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: (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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: 3498858
• Molecular Formula: C52H60N4O12
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.42
• IUPAC Name: (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C52H60N4O12/c1-5-25-54(51(59)67-40-21-18-39(19-22-40)56(62)63)48-32-46(53-65-33-36-14-16-38(17-15-36)55(60)61)44-30-37(11-7-9-26-57)43(12-8-10-27-58)49-45-31-42(66-41-20-13-34(3)35(4)29-41)23-24-47(45)68-52(48,50(44)49)64-28-6-2/h6,13-24,29-31,37,43,48-50,57-58H,2,5,7-12,25-28,32-33H2,1,3-4H3
• InChIKey: REJWGFPUWHMSHV-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 205.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 3498858) is (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 REJWGFPUWHMSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N4O12/c1-5-25-54(51(59)67-40-21-18-39(19-22-40)56(62)63)48-32-46(53-65-33-36-14-16-38(17-15-36)55(60)61)44-30-37(11-7-9-26-57)43(12-8-10-27-58)49-45-31-42(66-41-20-13-34(3)35(4)29-41)23-24-47(45)68-52(48,50(44)49)64-28-6-2/h6,13-24,29-31,37,43,48-50,57-58H,2,5,7-12,25-28,32-33H2,1,3-4H3.

What are the key properties of (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

(4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 933.07 g/mol, XLogP of 10.66, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-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 3498858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).