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

C23H33ClFNO2 — CID 54021724

IUPAC11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(C=CCCCCCCOCc1ccc(Cl)cc1F)=CC(=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(24)15-22(20)25/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,26,27)
InChIKeyKZJPEMMQPAWWJZ-UHFFFAOYSA-N
MW409.97 g/mol
LogP6.22
Rot. Bonds13

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

11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (PubChem CID 54021724) has the molecular formula C23H33ClFNO2 and a molecular weight of 409.97 g/mol. Its IUPAC name is 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.

Molecular Properties

Compound Name11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
PubChem CID54021724
Molecular FormulaC23H33ClFNO2
Molecular Weight409.97 g/mol
Exact Mass409.22
IUPAC Name11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
SMILESCC(C=CCCCCCCOCc1ccc(Cl)cc1F)=CC(=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(24)15-22(20)25/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,26,27)
InChIKeyKZJPEMMQPAWWJZ-UHFFFAOYSA-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
N-[(2R*,4S*,6R*)-2-(4-chlorophenyl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide
CID 133138062
(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-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 19812067
(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-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
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 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The IUPAC name of 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide (CID 54021724) is 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide.
What is the SMILES notation for 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The canonical SMILES for 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is CC(C=CCCCCCCOCc1ccc(Cl)cc1F)=CC(=O)NCC(C)C.
What is the InChIKey of 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
The InChIKey is KZJPEMMQPAWWJZ-UHFFFAOYSA-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(24)15-22(20)25/h8,10-12,14-15,18H,4-7,9,13,16-17H2,1-3H3,(H,26,27).
What are the key properties of 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide?
11-[(4-chloro-2-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 11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide is sourced from PubChem (CID 54021724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).