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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C51H62N4O14 — CID 4201739

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4201739) has the molecular formula C51H62N4O14 and a molecular weight of 955.07 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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 4201739
• Molecular Formula: C51H62N4O14
• Molecular Weight: 955.07 g/mol
• Exact Mass: 954.43
• 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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C51H62N4O14/c1-2-27-66-51-46(53(23-29-64-30-26-58)47(59)22-17-35-15-18-37(19-16-35)54(60)61)34-44(52-69-48-14-5-8-28-65-48)42-31-36(10-3-6-24-56)41(13-4-7-25-57)49(50(42)51)43-33-40(20-21-45(43)68-51)67-39-12-9-11-38(32-39)55(62)63/h2,9,11-12,15-22,31-33,36,41,46,48-50,56-58H,1,3-8,10,13-14,23-30,34H2
• InChIKey: VYFPEACQZLJONG-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 235.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.07
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 4201739) 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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is VYFPEACQZLJONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N4O14/c1-2-27-66-51-46(53(23-29-64-30-26-58)47(59)22-17-35-15-18-37(19-16-35)54(60)61)34-44(52-69-48-14-5-8-28-65-48)42-31-36(10-3-6-24-56)41(13-4-7-25-57)49(50(42)51)43-33-40(20-21-45(43)68-51)67-39-12-9-11-38(32-39)55(62)63/h2,9,11-12,15-22,31-33,36,41,46,48-50,56-58H,1,3-8,10,13-14,23-30,34H2.

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 955.07 g/mol, XLogP of 8.01, 25 rotatable bonds, 3 hydrogen bond donors, and 15 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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4201739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).