N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide

C52H62N2O9 — CID 3396424

About N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide

N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide (PubChem CID 3396424) has the molecular formula C52H62N2O9 and a molecular weight of 859.07 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide
• PubChem CID: 3396424
• Molecular Formula: C52H62N2O9
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.45
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C52H62N2O9/c1-4-27-60-52-47(54(2)48(57)30-35-14-13-18-39(29-35)58-3)34-45(53-63-49-20-9-12-28-59-49)43-32-38(17-7-10-25-55)42(19-8-11-26-56)50(51(43)52)44-33-41(23-24-46(44)62-52)61-40-22-21-36-15-5-6-16-37(36)31-40/h4-6,13-16,18,21-24,29,31-33,38,42,47,49-51,55-56H,1,7-12,17,19-20,25-28,30,34H2,2-3H3
• InChIKey: AZTPDVHPOOCRNR-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide (CID 3396424) is N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide is C=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide?

The InChIKey is AZTPDVHPOOCRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N2O9/c1-4-27-60-52-47(54(2)48(57)30-35-14-13-18-39(29-35)58-3)34-45(53-63-49-20-9-12-28-59-49)43-32-38(17-7-10-25-55)42(19-8-11-26-56)50(51(43)52)44-33-41(23-24-46(44)62-52)61-40-22-21-36-15-5-6-16-37(36)31-40/h4-6,13-16,18,21-24,29,31-33,38,42,47,49-51,55-56H,1,7-12,17,19-20,25-28,30,34H2,2-3H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide?

N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide has a molecular weight of 859.07 g/mol, XLogP of 9.50, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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]-2-(3-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 3396424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).