N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide

C31H24F3NO3 — CID 163868220

IUPACN-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(C)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C31H24F3NO3/c1-3-12-38-26-8-6-22(7-9-26)31(37)35-25-17-23(14-20-4-10-27(32)19(2)13-20)30(36)24(18-25)15-21-5-11-28(33)29(34)16-21/h1,4-11,13-16,25H,12,17-18H2,2H3,(H,35,37)/b23-14+,24-15+
InChIKeyPINKJUUXSDEBRB-OZEVPFDHSA-N
MW515.53 g/mol
LogP6.05
Rot. Bonds6

About N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide

N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide (PubChem CID 163868220) has the molecular formula C31H24F3NO3 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide
PubChem CID163868220
Molecular FormulaC31H24F3NO3
Molecular Weight515.53 g/mol
Exact Mass515.17
IUPAC NameN-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(C)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C31H24F3NO3/c1-3-12-38-26-8-6-22(7-9-26)31(37)35-25-17-23(14-20-4-10-27(32)19(2)13-20)30(36)24(18-25)15-21-5-11-28(33)29(34)16-21/h1,4-11,13-16,25H,12,17-18H2,2H3,(H,35,37)/b23-14+,24-15+
InChIKeyPINKJUUXSDEBRB-OZEVPFDHSA-N
XLogP6.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide?
The IUPAC name of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide (CID 163868220) is N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide is C#CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(C)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.
What is the InChIKey of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide?
The InChIKey is PINKJUUXSDEBRB-OZEVPFDHSA-N. The full InChI is InChI=1S/C31H24F3NO3/c1-3-12-38-26-8-6-22(7-9-26)31(37)35-25-17-23(14-20-4-10-27(32)19(2)13-20)30(36)24(18-25)15-21-5-11-28(33)29(34)16-21/h1,4-11,13-16,25H,12,17-18H2,2H3,(H,35,37)/b23-14+,24-15+.
What are the key properties of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide?
N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide has a molecular weight of 515.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 163868220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).