4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine

C39H39NO3 — CID 163664963

IUPAC4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine
SMILESC/C=C\C1=C(C)C(C)(C)c2c3c(c4ccccc4c21)OC(c1ccc(OC)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C39H39NO3/c1-6-9-31-26(2)38(3,4)36-34-20-21-39(28-14-18-30(41-5)19-15-28,43-37(34)33-11-8-7-10-32(33)35(31)36)27-12-16-29(17-13-27)40-22-24-42-25-23-40/h6-21H,22-25H2,1-5H3/b9-6-
InChIKeyIXOSHJHIOTYQCY-TWGQIWQCSA-N
MW569.75 g/mol
LogP8.68
Rot. Bonds5

About 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine

4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine (PubChem CID 163664963) has the molecular formula C39H39NO3 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine
PubChem CID163664963
Molecular FormulaC39H39NO3
Molecular Weight569.75 g/mol
Exact Mass569.29
IUPAC Name4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine
SMILESC/C=C\C1=C(C)C(C)(C)c2c3c(c4ccccc4c21)OC(c1ccc(OC)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C39H39NO3/c1-6-9-31-26(2)38(3,4)36-34-20-21-39(28-14-18-30(41-5)19-15-28,43-37(34)33-11-8-7-10-32(33)35(31)36)27-12-16-29(17-13-27)40-22-24-42-25-23-40/h6-21H,22-25H2,1-5H3/b9-6-
InChIKeyIXOSHJHIOTYQCY-TWGQIWQCSA-N
XLogP8.68
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine (CID 163664963) is 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine is C/C=C\C1=C(C)C(C)(C)c2c3c(c4ccccc4c21)OC(c1ccc(OC)cc1)(c1ccc(N2CCOCC2)cc1)C=C3.
What is the InChIKey of 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine?
The InChIKey is IXOSHJHIOTYQCY-TWGQIWQCSA-N. The full InChI is InChI=1S/C39H39NO3/c1-6-9-31-26(2)38(3,4)36-34-20-21-39(28-14-18-30(41-5)19-15-28,43-37(34)33-11-8-7-10-32(33)35(31)36)27-12-16-29(17-13-27)40-22-24-42-25-23-40/h6-21H,22-25H2,1-5H3/b9-6-.
What are the key properties of 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine?
4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine has a molecular weight of 569.75 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-(4-methoxyphenyl)-4,5,5-trimethyl-3-[(Z)-prop-1-enyl]-11-oxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-10-yl]phenyl]morpholine is sourced from PubChem (CID 163664963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).