11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one

C37H36FNO6 — CID 21076425

IUPAC11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one
SMILESCCCCCC1OC(=O)c2c3c(c4ccccc4c2O1)OC(c1ccc(N2CCOCC2)cc1)(c1ccc(OC)cc1F)C=C3
InChIInChI=1S/C37H36FNO6/c1-3-4-5-10-32-43-35-28-9-7-6-8-27(28)34-29(33(35)36(40)44-32)17-18-37(45-34,30-16-15-26(41-2)23-31(30)38)24-11-13-25(14-12-24)39-19-21-42-22-20-39/h6-9,11-18,23,32H,3-5,10,19-22H2,1-2H3
InChIKeyBRNHVGBBTLXYPY-UHFFFAOYSA-N
MW609.69 g/mol
LogP7.63
Rot. Bonds8

About 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one

11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one (PubChem CID 21076425) has the molecular formula C37H36FNO6 and a molecular weight of 609.69 g/mol. Its IUPAC name is 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one.

Molecular Properties

Compound Name11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one
PubChem CID21076425
Molecular FormulaC37H36FNO6
Molecular Weight609.69 g/mol
Exact Mass609.25
IUPAC Name11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one
SMILESCCCCCC1OC(=O)c2c3c(c4ccccc4c2O1)OC(c1ccc(N2CCOCC2)cc1)(c1ccc(OC)cc1F)C=C3
InChIInChI=1S/C37H36FNO6/c1-3-4-5-10-32-43-35-28-9-7-6-8-27(28)34-29(33(35)36(40)44-32)17-18-37(45-34,30-16-15-26(41-2)23-31(30)38)24-11-13-25(14-12-24)39-19-21-42-22-20-39/h6-9,11-18,23,32H,3-5,10,19-22H2,1-2H3
InChIKeyBRNHVGBBTLXYPY-UHFFFAOYSA-N
XLogP7.63
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 57.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one?
The IUPAC name of 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one (CID 21076425) is 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one.
What is the SMILES notation for 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one?
The canonical SMILES for 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one is CCCCCC1OC(=O)c2c3c(c4ccccc4c2O1)OC(c1ccc(N2CCOCC2)cc1)(c1ccc(OC)cc1F)C=C3.
What is the InChIKey of 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one?
The InChIKey is BRNHVGBBTLXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FNO6/c1-3-4-5-10-32-43-35-28-9-7-6-8-27(28)34-29(33(35)36(40)44-32)17-18-37(45-34,30-16-15-26(41-2)23-31(30)38)24-11-13-25(14-12-24)39-19-21-42-22-20-39/h6-9,11-18,23,32H,3-5,10,19-22H2,1-2H3.
What are the key properties of 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one?
11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one has a molecular weight of 609.69 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-4-methoxyphenyl)-11-(4-morpholin-4-ylphenyl)-4-pentyl-3,5,12-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),9,14,16-hexaen-6-one is sourced from PubChem (CID 21076425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).