(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C38H47FN2O4 — CID 144747573

IUPAC(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCC2COCCO2)c(CC)/c1=C/N(C)CC(CCC)CCCC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H47FN2O4/c1-5-8-28(9-7-10-37(42)31-14-12-29(13-15-31)30-16-18-32(39)19-17-30)24-41(4)25-36-27(3)11-20-35(34(36)6-2)38(43)40-23-33-26-44-21-22-45-33/h11-20,25,28,33H,3,5-10,21-24,26H2,1-2,4H3,(H,40,43)/b36-25+
InChIKeyQPRYRNAXYCYXGI-YRRMYEEHSA-N
MW614.80 g/mol
LogP5.75
Rot. Bonds15

About (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747573) has the molecular formula C38H47FN2O4 and a molecular weight of 614.80 g/mol. Its IUPAC name is (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747573
Molecular FormulaC38H47FN2O4
Molecular Weight614.80 g/mol
Exact Mass614.35
IUPAC Name(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCC2COCCO2)c(CC)/c1=C/N(C)CC(CCC)CCCC(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H47FN2O4/c1-5-8-28(9-7-10-37(42)31-14-12-29(13-15-31)30-16-18-32(39)19-17-30)24-41(4)25-36-27(3)11-20-35(34(36)6-2)38(43)40-23-33-26-44-21-22-45-33/h11-20,25,28,33H,3,5-10,21-24,26H2,1-2,4H3,(H,40,43)/b36-25+
InChIKeyQPRYRNAXYCYXGI-YRRMYEEHSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747573) is (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCC2COCCO2)c(CC)/c1=C/N(C)CC(CCC)CCCC(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QPRYRNAXYCYXGI-YRRMYEEHSA-N. The full InChI is InChI=1S/C38H47FN2O4/c1-5-8-28(9-7-10-37(42)31-14-12-29(13-15-31)30-16-18-32(39)19-17-30)24-41(4)25-36-27(3)11-20-35(34(36)6-2)38(43)40-23-33-26-44-21-22-45-33/h11-20,25,28,33H,3,5-10,21-24,26H2,1-2,4H3,(H,40,43)/b36-25+.
What are the key properties of (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 614.80 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).