4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide

C21H23Cl2FN2O4 — CID 167012404

IUPAC4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide
SMILESC=C(CCC(=O)NCc1ccc(OC)c(Cl)c1)NC(=O)COC(=C)/C=C(/F)C(=C)Cl
InChIInChI=1S/C21H23Cl2FN2O4/c1-13(26-21(28)12-30-14(2)9-18(24)15(3)22)5-8-20(27)25-11-16-6-7-19(29-4)17(23)10-16/h6-7,9-10H,1-3,5,8,11-12H2,4H3,(H,25,27)(H,26,28)/b18-9+
InChIKeyIVESCABBSZJLBG-GIJQJNRQSA-N
MW457.33 g/mol
LogP4.51
Rot. Bonds12

About 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide

4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide (PubChem CID 167012404) has the molecular formula C21H23Cl2FN2O4 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide.

Molecular Properties

Compound Name4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide
PubChem CID167012404
Molecular FormulaC21H23Cl2FN2O4
Molecular Weight457.33 g/mol
Exact Mass456.10
IUPAC Name4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide
SMILESC=C(CCC(=O)NCc1ccc(OC)c(Cl)c1)NC(=O)COC(=C)/C=C(/F)C(=C)Cl
InChIInChI=1S/C21H23Cl2FN2O4/c1-13(26-21(28)12-30-14(2)9-18(24)15(3)22)5-8-20(27)25-11-16-6-7-19(29-4)17(23)10-16/h6-7,9-10H,1-3,5,8,11-12H2,4H3,(H,25,27)(H,26,28)/b18-9+
InChIKeyIVESCABBSZJLBG-GIJQJNRQSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide?
The IUPAC name of 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide (CID 167012404) is 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide.
What is the SMILES notation for 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide?
The canonical SMILES for 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide is C=C(CCC(=O)NCc1ccc(OC)c(Cl)c1)NC(=O)COC(=C)/C=C(/F)C(=C)Cl.
What is the InChIKey of 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide?
The InChIKey is IVESCABBSZJLBG-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O4/c1-13(26-21(28)12-30-14(2)9-18(24)15(3)22)5-8-20(27)25-11-16-6-7-19(29-4)17(23)10-16/h6-7,9-10H,1-3,5,8,11-12H2,4H3,(H,25,27)(H,26,28)/b18-9+.
What are the key properties of 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide?
4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide has a molecular weight of 457.33 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]-N-[(3-chloro-4-methoxyphenyl)methyl]pent-4-enamide is sourced from PubChem (CID 167012404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).