4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine

C52H51NO6 — CID 59480284

IUPAC4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCCCC1(OCCOC)c2ccccc2-c2ccccc2-c2c1c1c(c3cc4c(cc23)OCO4)OC(c2ccccc2)(c2ccc(N3CC(C)OC(C)C3)cc2)C=C1
InChIInChI=1S/C52H51NO6/c1-5-6-25-52(57-28-27-54-4)45-19-13-12-17-40(45)39-16-10-11-18-41(39)48-43-29-46-47(56-33-55-46)30-44(43)50-42(49(48)52)24-26-51(59-50,36-14-8-7-9-15-36)37-20-22-38(23-21-37)53-31-34(2)58-35(3)32-53/h7-24,26,29-30,34-35H,5-6,25,27-28,31-33H2,1-4H3
InChIKeySBQBFMWMGRJZRV-UHFFFAOYSA-N
MW785.98 g/mol
LogP11.28
Rot. Bonds10

About 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine

4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine (PubChem CID 59480284) has the molecular formula C52H51NO6 and a molecular weight of 785.98 g/mol. Its IUPAC name is 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine
PubChem CID59480284
Molecular FormulaC52H51NO6
Molecular Weight785.98 g/mol
Exact Mass785.37
IUPAC Name4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCCCC1(OCCOC)c2ccccc2-c2ccccc2-c2c1c1c(c3cc4c(cc23)OCO4)OC(c2ccccc2)(c2ccc(N3CC(C)OC(C)C3)cc2)C=C1
InChIInChI=1S/C52H51NO6/c1-5-6-25-52(57-28-27-54-4)45-19-13-12-17-40(45)39-16-10-11-18-41(39)48-43-29-46-47(56-33-55-46)30-44(43)50-42(49(48)52)24-26-51(59-50,36-14-8-7-9-15-36)37-20-22-38(23-21-37)53-31-34(2)58-35(3)32-53/h7-24,26,29-30,34-35H,5-6,25,27-28,31-33H2,1-4H3
InChIKeySBQBFMWMGRJZRV-UHFFFAOYSA-N
XLogP11.28
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.98
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine (CID 59480284) is 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine is CCCCC1(OCCOC)c2ccccc2-c2ccccc2-c2c1c1c(c3cc4c(cc23)OCO4)OC(c2ccccc2)(c2ccc(N3CC(C)OC(C)C3)cc2)C=C1.
What is the InChIKey of 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
The InChIKey is SBQBFMWMGRJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51NO6/c1-5-6-25-52(57-28-27-54-4)45-19-13-12-17-40(45)39-16-10-11-18-41(39)48-43-29-46-47(56-33-55-46)30-44(43)50-42(49(48)52)24-26-51(59-50,36-14-8-7-9-15-36)37-20-22-38(23-21-37)53-31-34(2)58-35(3)32-53/h7-24,26,29-30,34-35H,5-6,25,27-28,31-33H2,1-4H3.
What are the key properties of 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine has a molecular weight of 785.98 g/mol, XLogP of 11.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[18-butyl-18-(2-methoxyethoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 59480284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).