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]-N-[(4-fluorophenyl)methyl]dodecanamide

About 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]-N-[(4-fluorophenyl)methyl]dodecanamide

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]-N-[(4-fluorophenyl)methyl]dodecanamide (PubChem CID 3879294) has the molecular formula C55H74F2N2O7 and a molecular weight of 913.20 g/mol. Its IUPAC name is 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]-N-[(4-fluorophenyl)methyl]dodecanamide.

Molecular Properties

Compound Name	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]-N-[(4-fluorophenyl)methyl]dodecanamide
PubChem CID	3879294
Molecular Formula	C55H74F2N2O7
Molecular Weight	913.20 g/mol
Exact Mass	912.55
IUPAC Name	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]-N-[(4-fluorophenyl)methyl]dodecanamide
SMILES	C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)C32
InChI	InChI=1S/C55H74F2N2O7/c1-4-7-8-9-10-11-12-13-14-25-52(62)59(38-40-26-28-43(56)29-27-40)51-37-49(58-65-6-3)46-35-41(21-17-19-32-60)45(23-18-20-33-61)53-47-36-44(63-39-42-22-15-16-24-48(42)57)30-31-50(47)66-55(51,54(46)53)64-34-5-2/h5,15-16,22,24,26-31,35-36,41,45,51,53-54,60-61H,2,4,6-14,17-21,23,25,32-34,37-39H2,1,3H3
InChIKey	AUWKSKKCHNEANA-UHFFFAOYSA-N
XLogP	12.15
TPSA	110.05 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	29
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.20
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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]-N-[(4-fluorophenyl)methyl]dodecanamide?

The IUPAC name of 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]-N-[(4-fluorophenyl)methyl]dodecanamide (CID 3879294) is 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]-N-[(4-fluorophenyl)methyl]dodecanamide.

What is the SMILES notation for 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]-N-[(4-fluorophenyl)methyl]dodecanamide?

The canonical SMILES for 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]-N-[(4-fluorophenyl)methyl]dodecanamide is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of 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]-N-[(4-fluorophenyl)methyl]dodecanamide?

The InChIKey is AUWKSKKCHNEANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74F2N2O7/c1-4-7-8-9-10-11-12-13-14-25-52(62)59(38-40-26-28-43(56)29-27-40)51-37-49(58-65-6-3)46-35-41(21-17-19-32-60)45(23-18-20-33-61)53-47-36-44(63-39-42-22-15-16-24-48(42)57)30-31-50(47)66-55(51,54(46)53)64-34-5-2/h5,15-16,22,24,26-31,35-36,41,45,51,53-54,60-61H,2,4,6-14,17-21,23,25,32-34,37-39H2,1,3H3.

What are the key properties of 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]-N-[(4-fluorophenyl)methyl]dodecanamide?

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]-N-[(4-fluorophenyl)methyl]dodecanamide has a molecular weight of 913.20 g/mol, XLogP of 12.15, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[(4-fluorophenyl)methyl]dodecanamide is sourced from PubChem (CID 3879294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).