N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide

C41H48F4N2O3 — CID 171835314

IUPACN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide
SMILESCCCCCCN(CCCCCC)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C41H48F4N2O3/c1-3-5-7-9-19-47(20-10-8-6-4-2)21-22-50-35-15-13-31(14-16-35)41(49)46-34-27-32(23-29-11-17-36(42)38(44)25-29)40(48)33(28-34)24-30-12-18-37(43)39(45)26-30/h11-18,23-26,34H,3-10,19-22,27-28H2,1-2H3,(H,46,49)/b32-23+,33-24+
InChIKeyYIYTXFWRWYUEKB-GRSDYBEUSA-N
MW692.84 g/mol
LogP9.71
Rot. Bonds18

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide (PubChem CID 171835314) has the molecular formula C41H48F4N2O3 and a molecular weight of 692.84 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide
PubChem CID171835314
Molecular FormulaC41H48F4N2O3
Molecular Weight692.84 g/mol
Exact Mass692.36
IUPAC NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide
SMILESCCCCCCN(CCCCCC)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C41H48F4N2O3/c1-3-5-7-9-19-47(20-10-8-6-4-2)21-22-50-35-15-13-31(14-16-35)41(49)46-34-27-32(23-29-11-17-36(42)38(44)25-29)40(48)33(28-34)24-30-12-18-37(43)39(45)26-30/h11-18,23-26,34H,3-10,19-22,27-28H2,1-2H3,(H,46,49)/b32-23+,33-24+
InChIKeyYIYTXFWRWYUEKB-GRSDYBEUSA-N
XLogP9.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
CID 171835472
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139371322
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide
CID 171835307
4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide
CID 171835416
4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide
CID 171835207
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
CID 171835227
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
CID 170021095
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
CID 171835400
4-butoxy-N-cyclobutylbenzamide
CID 71449411
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69052760
4-heptoxy-N-methylbenzamide
CID 3291691
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide?
The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide (CID 171835314) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide is CCCCCCN(CCCCCC)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide?
The InChIKey is YIYTXFWRWYUEKB-GRSDYBEUSA-N. The full InChI is InChI=1S/C41H48F4N2O3/c1-3-5-7-9-19-47(20-10-8-6-4-2)21-22-50-35-15-13-31(14-16-35)41(49)46-34-27-32(23-29-11-17-36(42)38(44)25-29)40(48)33(28-34)24-30-12-18-37(43)39(45)26-30/h11-18,23-26,34H,3-10,19-22,27-28H2,1-2H3,(H,46,49)/b32-23+,33-24+.
What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide?
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide has a molecular weight of 692.84 g/mol, XLogP of 9.71, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide is sourced from PubChem (CID 171835314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).