2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide

C15H21ClFNO2 — CID 170086023

IUPAC2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCCC(C)C=C
InChIInChI=1S/C15H21ClFNO2/c1-4-12(3)7-6-8-18-15(19)11-20-14(5-2)9-13(17)10-16/h4-5,9-10,12H,1-2,6-8,11H2,3H3,(H,18,19)/b13-10-,14-9+
InChIKeyKTRXUJWYUSFMRX-QWWBJACISA-N
MW301.79 g/mol
LogP3.84
Rot. Bonds10

About 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide

2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide (PubChem CID 170086023) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide.

Molecular Properties

Compound Name2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide
PubChem CID170086023
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC Name2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCCC(C)C=C
InChIInChI=1S/C15H21ClFNO2/c1-4-12(3)7-6-8-18-15(19)11-20-14(5-2)9-13(17)10-16/h4-5,9-10,12H,1-2,6-8,11H2,3H3,(H,18,19)/b13-10-,14-9+
InChIKeyKTRXUJWYUSFMRX-QWWBJACISA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide
CID 170000286
N-[4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]but-1-en-2-yl]-5-methylpyridine-3-carboxamide
CID 170000937
4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide
CID 167012299
3-(4-chlorophenyl)-N-[(4S)-4-methylhex-5-enyl]propanamide
CID 142490411
N-[(3S)-3-methylpent-4-enyl]propanamide
CID 138511725
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
4-[[2-[(3E,5E)-6-chloro-5-methylhexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]butanamide
CID 167012627
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
N-(4-aminopentyl)-2-ethoxyacetamide
CID 106122279
methane;9-methyldecyl prop-2-enoate;[2-(4-methylpentylamino)-2-oxoethyl] prop-2-enoate;bis(N-[2-(4-methylpentylcarbamoylamino)ethyl]prop-2-enamide);2-(4-methylpentylcarbamoylamino)ethyl prop-2-enoate;2-(4-methylpentylcarbamoyloxy)ethyl prop-2-enoate;pentakis(N-(4-methylpentyl)prop-2-enamide);tris(4-methylpentyl prop-2-enoate)
CID 163832775
4-propan-2-yloxy-N-[4-(prop-2-enoylamino)butyl]butanamide
CID 88906866

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide?
The IUPAC name of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide (CID 170086023) is 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide.
What is the SMILES notation for 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide?
The canonical SMILES for 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide is C=C/C(=C\C(F)=C\Cl)OCC(=O)NCCCC(C)C=C.
What is the InChIKey of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide?
The InChIKey is KTRXUJWYUSFMRX-QWWBJACISA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-4-12(3)7-6-8-18-15(19)11-20-14(5-2)9-13(17)10-16/h4-5,9-10,12H,1-2,6-8,11H2,3H3,(H,18,19)/b13-10-,14-9+.
What are the key properties of 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide?
2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide has a molecular weight of 301.79 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide is sourced from PubChem (CID 170086023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).