N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide

C53H58FN3O11 — CID 3403718

About N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3403718) has the molecular formula C53H58FN3O11 and a molecular weight of 932.05 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3403718
• Molecular Formula: C53H58FN3O11
• Molecular Weight: 932.05 g/mol
• Exact Mass: 931.41
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C53H58FN3O11/c1-3-27-66-53-49(56(32-36-17-22-47-48(28-36)65-34-64-47)50(60)24-18-35-15-19-39(20-16-35)57(61)62)31-45(55-67-4-2)42-29-37(11-7-9-25-58)41(13-8-10-26-59)51(52(42)53)43-30-40(21-23-46(43)68-53)63-33-38-12-5-6-14-44(38)54/h3,5-6,12,14-24,28-30,37,41,49,51-52,58-59H,1,4,7-11,13,25-27,31-34H2,2H3
• InChIKey: MEBWGFKWHYKGSX-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 171.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.05
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 3403718) is N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is MEBWGFKWHYKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58FN3O11/c1-3-27-66-53-49(56(32-36-17-22-47-48(28-36)65-34-64-47)50(60)24-18-35-15-19-39(20-16-35)57(61)62)31-45(55-67-4-2)42-29-37(11-7-9-25-58)41(13-8-10-26-59)51(52(42)53)43-30-40(21-23-46(43)68-53)63-33-38-12-5-6-14-44(38)54/h3,5-6,12,14-24,28-30,37,41,49,51-52,58-59H,1,4,7-11,13,25-27,31-34H2,2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 932.05 g/mol, XLogP of 9.44, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3403718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).