2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide

C21H29ClFNO2 — CID 134333503

IUPAC2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide
SMILESCC/C(C)=C(/C=C\CCl)OC(CC)C(=O)NC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C21H29ClFNO2/c1-6-15(3)19(9-8-14-22)26-18(7-2)20(25)24-21(4,5)16-10-12-17(23)13-11-16/h8-13,18H,6-7,14H2,1-5H3,(H,24,25)/b9-8-,19-15-
InChIKeyJNDAYAYHDJIOFI-HHQKOQSASA-N
MW381.92 g/mol
LogP5.45
Rot. Bonds9

About 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide

2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide (PubChem CID 134333503) has the molecular formula C21H29ClFNO2 and a molecular weight of 381.92 g/mol. Its IUPAC name is 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide
PubChem CID134333503
Molecular FormulaC21H29ClFNO2
Molecular Weight381.92 g/mol
Exact Mass381.19
IUPAC Name2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide
SMILESCC/C(C)=C(/C=C\CCl)OC(CC)C(=O)NC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C21H29ClFNO2/c1-6-15(3)19(9-8-14-22)26-18(7-2)20(25)24-21(4,5)16-10-12-17(23)13-11-16/h8-13,18H,6-7,14H2,1-5H3,(H,24,25)/b9-8-,19-15-
InChIKeyJNDAYAYHDJIOFI-HHQKOQSASA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(4-fluorophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 12760511
N-[2-(4-fluorophenyl)propan-2-yl]-3-oxobutanamide
CID 110470666
N-[2-(4-bromophenyl)propan-2-yl]-2,2-difluoroacetamide
CID 103515044
2-ethyl-N-(2-phenylpropan-2-yl)butanamide
CID 13142331
[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate
CID 155110586
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(hydroxymethyl)butanamide
CID 115186785
1-[2-(4-fluorophenyl)propan-2-yl]-3-pyridin-4-ylurea
CID 110469738
1-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 113216228
N-[2-(4-bromophenyl)propan-2-yl]-2,2,3,3-tetrafluoropropanamide
CID 103732827
2,5-dichloro-N-[2-(4-fluorophenyl)propan-2-yl]benzamide
CID 110440797
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]pentanamide
CID 113264007
N-[2-(4-fluorophenyl)propan-2-yl]-2H-triazole-4-carboxamide
CID 110475476

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide?
The IUPAC name of 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide (CID 134333503) is 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide.
What is the SMILES notation for 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide?
The canonical SMILES for 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide is CC/C(C)=C(/C=C\CCl)OC(CC)C(=O)NC(C)(C)c1ccc(F)cc1.
What is the InChIKey of 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide?
The InChIKey is JNDAYAYHDJIOFI-HHQKOQSASA-N. The full InChI is InChI=1S/C21H29ClFNO2/c1-6-15(3)19(9-8-14-22)26-18(7-2)20(25)24-21(4,5)16-10-12-17(23)13-11-16/h8-13,18H,6-7,14H2,1-5H3,(H,24,25)/b9-8-,19-15-.
What are the key properties of 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide?
2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide has a molecular weight of 381.92 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-1-chloro-5-methylhepta-2,4-dien-4-yl]oxy-N-[2-(4-fluorophenyl)propan-2-yl]butanamide is sourced from PubChem (CID 134333503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).