N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine

C39H43FN2O — CID 123869047

IUPACN-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine
SMILESC/C=N\C(=C(\C)Cc1ccc(N2CCOCC2)cc1)c1cc(C2=CC=CCCC(C)=C2c2ccc(F)c(C)c2)ccc1C
InChIInChI=1S/C39H43FN2O/c1-6-41-39(30(5)24-31-13-17-34(18-14-31)42-20-22-43-23-21-42)36-26-32(15-12-27(36)2)35-11-9-7-8-10-28(3)38(35)33-16-19-37(40)29(4)25-33/h6-7,9,11-19,25-26H,8,10,20-24H2,1-5H3/b9-7?,35-11?,38-28?,39-30-,41-6-
InChIKeyVXXOMNXBRZOHPO-PUYXFTLISA-N
MW574.78 g/mol
LogP9.55
Rot. Bonds7

About N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine

N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine (PubChem CID 123869047) has the molecular formula C39H43FN2O and a molecular weight of 574.78 g/mol. Its IUPAC name is N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine
PubChem CID123869047
Molecular FormulaC39H43FN2O
Molecular Weight574.78 g/mol
Exact Mass574.34
IUPAC NameN-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine
SMILESC/C=N\C(=C(\C)Cc1ccc(N2CCOCC2)cc1)c1cc(C2=CC=CCCC(C)=C2c2ccc(F)c(C)c2)ccc1C
InChIInChI=1S/C39H43FN2O/c1-6-41-39(30(5)24-31-13-17-34(18-14-31)42-20-22-43-23-21-42)36-26-32(15-12-27(36)2)35-11-9-7-8-10-28(3)38(35)33-16-19-37(40)29(4)25-33/h6-7,9,11-19,25-26H,8,10,20-24H2,1-5H3/b9-7?,35-11?,38-28?,39-30-,41-6-
InChIKeyVXXOMNXBRZOHPO-PUYXFTLISA-N
XLogP9.55
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine?
The IUPAC name of N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine (CID 123869047) is N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine.
What is the SMILES notation for N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine?
The canonical SMILES for N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine is C/C=N\C(=C(\C)Cc1ccc(N2CCOCC2)cc1)c1cc(C2=CC=CCCC(C)=C2c2ccc(F)c(C)c2)ccc1C.
What is the InChIKey of N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine?
The InChIKey is VXXOMNXBRZOHPO-PUYXFTLISA-N. The full InChI is InChI=1S/C39H43FN2O/c1-6-41-39(30(5)24-31-13-17-34(18-14-31)42-20-22-43-23-21-42)36-26-32(15-12-27(36)2)35-11-9-7-8-10-28(3)38(35)33-16-19-37(40)29(4)25-33/h6-7,9,11-19,25-26H,8,10,20-24H2,1-5H3/b9-7?,35-11?,38-28?,39-30-,41-6-.
What are the key properties of N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine?
N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine has a molecular weight of 574.78 g/mol, XLogP of 9.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[5-[8-(4-fluoro-3-methylphenyl)-7-methylcycloocta-1,3,7-trien-1-yl]-2-methylphenyl]-2-methyl-3-(4-morpholin-4-ylphenyl)prop-1-enyl]ethanimine is sourced from PubChem (CID 123869047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).