dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate

C63H82FN3O11 — CID 4255317

About dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate

dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 4255317) has the molecular formula C63H82FN3O11 and a molecular weight of 1076.36 g/mol. Its IUPAC name is dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 4255317
• Molecular Formula: C63H82FN3O11
• Molecular Weight: 1076.36 g/mol
• Exact Mass: 1075.59
• IUPAC Name: dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C63H82FN3O11/c1-5-7-8-9-10-11-12-13-14-22-38-74-62(71)67(43-45-27-29-48(64)30-28-45)58-42-55(66-76-44-46-23-16-15-17-24-46)52-39-47(25-18-20-35-68)51(26-19-21-36-69)59-53-40-50(32-34-56(53)78-63(58,60(52)59)75-37-6-2)77-61(70)65-54-33-31-49(72-3)41-57(54)73-4/h6,15-17,23-24,27-34,39-41,47,51,58-60,68-69H,2,5,7-14,18-22,25-26,35-38,42-44H2,1,3-4H3,(H,65,70)
• InChIKey: NZAJNFOVAXHCCM-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.36
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (CID 4255317) is dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc(F)cc1)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is NZAJNFOVAXHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H82FN3O11/c1-5-7-8-9-10-11-12-13-14-22-38-74-62(71)67(43-45-27-29-48(64)30-28-45)58-42-55(66-76-44-46-23-16-15-17-24-46)52-39-47(25-18-20-35-68)51(26-19-21-36-69)59-53-40-50(32-34-56(53)78-63(58,60(52)59)75-37-6-2)77-61(70)65-54-33-31-49(72-3)41-57(54)73-4/h6,15-17,23-24,27-34,39-41,47,51,58-60,68-69H,2,5,7-14,18-22,25-26,35-38,42-44H2,1,3-4H3,(H,65,70).

What are the key properties of dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 1076.36 g/mol, XLogP of 13.85, 32 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 4255317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).