2-chloroethyl N-[4-(3-formylphenoxy)-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

C47H56ClN3O11 — CID 5031351

About 2-chloroethyl N-[4-(3-formylphenoxy)-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

2-chloroethyl N-[4-(3-formylphenoxy)-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 5031351) has the molecular formula C47H56ClN3O11 and a molecular weight of 874.43 g/mol. Its IUPAC name is 2-chloroethyl N-[4-(3-formylphenoxy)-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: 2-chloroethyl N-[4-(3-formylphenoxy)-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: 5031351
• Molecular Formula: C47H56ClN3O11
• Molecular Weight: 874.43 g/mol
• Exact Mass: 873.36
• IUPAC Name: 2-chloroethyl N-[4-(3-formylphenoxy)-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(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OCCCl)C32
• InChI: InChI=1S/C47H56ClN3O11/c1-3-21-50(46(55)58-25-20-48)43-29-41(49-60-31-32-14-16-35(17-15-32)51(56)57)39-27-34(11-5-7-22-52)38(13-6-8-23-53)44-40-28-37(61-36-12-9-10-33(26-36)30-54)18-19-42(40)62-47(43,45(39)44)59-24-4-2/h4,9-10,12,14-19,26-28,30,34,38,43-45,52-53H,2-3,5-8,11,13,20-25,29,31H2,1H3
• InChIKey: HYMUNQBULYBUPK-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.43
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[4-(3-formylphenoxy)-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 2-chloroethyl N-[4-(3-formylphenoxy)-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 5031351) is 2-chloroethyl N-[4-(3-formylphenoxy)-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 2-chloroethyl N-[4-(3-formylphenoxy)-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 2-chloroethyl N-[4-(3-formylphenoxy)-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(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OCCCl)C32.

What is the InChIKey of 2-chloroethyl N-[4-(3-formylphenoxy)-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 HYMUNQBULYBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClN3O11/c1-3-21-50(46(55)58-25-20-48)43-29-41(49-60-31-32-14-16-35(17-15-32)51(56)57)39-27-34(11-5-7-22-52)38(13-6-8-23-53)44-40-28-37(61-36-12-9-10-33(26-36)30-54)18-19-42(40)62-47(43,45(39)44)59-24-4-2/h4,9-10,12,14-19,26-28,30,34,38,43-45,52-53H,2-3,5-8,11,13,20-25,29,31H2,1H3.

What are the key properties of 2-chloroethyl N-[4-(3-formylphenoxy)-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?

2-chloroethyl N-[4-(3-formylphenoxy)-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 874.43 g/mol, XLogP of 9.12, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[4-(3-formylphenoxy)-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 5031351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).