ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C38H50FNO4 — CID 144747310

IUPACethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC)c(C)/c1=C/CCC(CCC)CCCC(=O)c1ccc(Oc2ccc(F)cc2)cc1.CC
InChIInChI=1S/C36H44FNO4.C2H6/c1-5-9-28(10-7-12-33-26(3)14-23-34(27(33)4)36(40)38-24-25-41-6-2)11-8-13-35(39)29-15-19-31(20-16-29)42-32-21-17-30(37)18-22-32;1-2/h12,14-23,28H,3,5-11,13,24-25H2,1-2,4H3,(H,38,40);1-2H3/b33-12+;
InChIKeyFIDGXWJFDCPLIZ-USFNXEIASA-N
MW603.82 g/mol
LogP8.16
Rot. Bonds17

About ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747310) has the molecular formula C38H50FNO4 and a molecular weight of 603.82 g/mol. Its IUPAC name is ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Nameethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747310
Molecular FormulaC38H50FNO4
Molecular Weight603.82 g/mol
Exact Mass603.37
IUPAC Nameethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC)c(C)/c1=C/CCC(CCC)CCCC(=O)c1ccc(Oc2ccc(F)cc2)cc1.CC
InChIInChI=1S/C36H44FNO4.C2H6/c1-5-9-28(10-7-12-33-26(3)14-23-34(27(33)4)36(40)38-24-25-41-6-2)11-8-13-35(39)29-15-19-31(20-16-29)42-32-21-17-30(37)18-22-32;1-2/h12,14-23,28H,3,5-11,13,24-25H2,1-2,4H3,(H,38,40);1-2H3/b33-12+;
InChIKeyFIDGXWJFDCPLIZ-USFNXEIASA-N
XLogP8.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.82
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone
CID 144747354
(3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747496
(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
(3E)-3-[[[6-(4-chlorophenyl)-6-oxo-2-propylhexyl]-methylamino]methylidene]-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747361
(3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747303
2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 134188703
N-(3-ethoxypropyl)-4-fluoro-2-hydroxybenzamide
CID 103829625
N-(3-butoxypropyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108795533
5-(4-fluorophenyl)-N-(3-methoxypropyl)-5-oxopentanamide
CID 110298068
5-ethoxy-1-(4-fluorophenyl)pentane-1,3-dione
CID 43138983
2-amino-N-(2-ethoxyethyl)-4-methoxybenzamide
CID 115412594
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747310) is ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC)c(C)/c1=C/CCC(CCC)CCCC(=O)c1ccc(Oc2ccc(F)cc2)cc1.CC.
What is the InChIKey of ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is FIDGXWJFDCPLIZ-USFNXEIASA-N. The full InChI is InChI=1S/C36H44FNO4.C2H6/c1-5-9-28(10-7-12-33-26(3)14-23-34(27(33)4)36(40)38-24-25-41-6-2)11-8-13-35(39)29-15-19-31(20-16-29)42-32-21-17-30(37)18-22-32;1-2/h12,14-23,28H,3,5-11,13,24-25H2,1-2,4H3,(H,38,40);1-2H3/b33-12+;.
What are the key properties of ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 603.82 g/mol, XLogP of 8.16, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).