(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide

C23H33ClFNO2 — CID 19812067

IUPAC(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCOCc1ccc(F)cc1Cl)=C\C(=O)NCC(C)C
InChIInChI=1S/C23H33ClFNO2/c1-18(2)16-26-23(27)14-19(3)10-8-6-4-5-7-9-13-28-17-20-11-12-21(25)15-22(20)24/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,26,27)/b10-8+,19-14+
InChIKeyWGJQZIADJHRKTK-IWOONXLGSA-N
MW409.97 g/mol
LogP6.22
Rot. Bonds13

About (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide

(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (PubChem CID 19812067) has the molecular formula C23H33ClFNO2 and a molecular weight of 409.97 g/mol. Its IUPAC name is (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
PubChem CID19812067
Molecular FormulaC23H33ClFNO2
Molecular Weight409.97 g/mol
Exact Mass409.22
IUPAC Name(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(/C=C/CCCCCCOCc1ccc(F)cc1Cl)=C\C(=O)NCC(C)C
InChIInChI=1S/C23H33ClFNO2/c1-18(2)16-26-23(27)14-19(3)10-8-6-4-5-7-9-13-28-17-20-11-12-21(25)15-22(20)24/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,26,27)/b10-8+,19-14+
InChIKeyWGJQZIADJHRKTK-IWOONXLGSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.97
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,4R,6R)-2-(6-chloro-2-fluoro-3-methylphenyl)-6-propan-2-yloxan-4-yl]acetamide
CID 50953176
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766804
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-ethyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766807
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluoro-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 19801154
(2E,4E)-11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 19812078
N-isobutyl 11-(3'trifluoromethylbenzyloxy)-(2E,4E)-undecadienamide
CID 20157325
N-{2-[o-chloro-alpha(p-fluorophenyl)benzyloxy]ethyl}acetamide
CID 21411018
N-(2-methylpropyl)-11-[[3-(trifluoromethyl)phenyl]methoxy]undeca-2,4-dienamide
CID 53767005
11-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 53777432
3-methyl-N-(2-methylpropyl)-11-[(2,3,5,6-tetrafluorophenyl)methoxy]undeca-2,4-dienamide
CID 53862987
11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 54021724
3-methyl-N-(2-methylpropyl)-11-[(2,3,4,5,6-pentafluorophenyl)methoxy]undeca-2,4-dienamide
CID 54031895

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The IUPAC name of (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (CID 19812067) is (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is CC(/C=C/CCCCCCOCc1ccc(F)cc1Cl)=C\C(=O)NCC(C)C.
What is the InChIKey of (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The InChIKey is WGJQZIADJHRKTK-IWOONXLGSA-N. The full InChI is InChI=1S/C23H33ClFNO2/c1-18(2)16-26-23(27)14-19(3)10-8-6-4-5-7-9-13-28-17-20-11-12-21(25)15-22(20)24/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,26,27)/b10-8+,19-14+.
What are the key properties of (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide has a molecular weight of 409.97 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is sourced from PubChem (CID 19812067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).