N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide

C23H22Cl2FNO2S — CID 144539986

IUPACN-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
SMILESC=C/C=C(\C=C/CF)c1c(Cl)cc(NC(=O)Cc2ccc(S(=O)CC)cc2)cc1Cl
InChIInChI=1S/C23H22Cl2FNO2S/c1-3-6-17(7-5-12-26)23-20(24)14-18(15-21(23)25)27-22(28)13-16-8-10-19(11-9-16)30(29)4-2/h3,5-11,14-15H,1,4,12-13H2,2H3,(H,27,28)/b7-5-,17-6+
InChIKeyISNPCWFXAZLJBC-APZVSDDJSA-N
MW466.41 g/mol
LogP6.40
Rot. Bonds9

About N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide

N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide (PubChem CID 144539986) has the molecular formula C23H22Cl2FNO2S and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
PubChem CID144539986
Molecular FormulaC23H22Cl2FNO2S
Molecular Weight466.41 g/mol
Exact Mass465.07
IUPAC NameN-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
SMILESC=C/C=C(\C=C/CF)c1c(Cl)cc(NC(=O)Cc2ccc(S(=O)CC)cc2)cc1Cl
InChIInChI=1S/C23H22Cl2FNO2S/c1-3-6-17(7-5-12-26)23-20(24)14-18(15-21(23)25)27-22(28)13-16-8-10-19(11-9-16)30(29)4-2/h3,5-11,14-15H,1,4,12-13H2,2H3,(H,27,28)/b7-5-,17-6+
InChIKeyISNPCWFXAZLJBC-APZVSDDJSA-N
XLogP6.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide (CID 144539986) is N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide is C=C/C=C(\C=C/CF)c1c(Cl)cc(NC(=O)Cc2ccc(S(=O)CC)cc2)cc1Cl.
What is the InChIKey of N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
The InChIKey is ISNPCWFXAZLJBC-APZVSDDJSA-N. The full InChI is InChI=1S/C23H22Cl2FNO2S/c1-3-6-17(7-5-12-26)23-20(24)14-18(15-21(23)25)27-22(28)13-16-8-10-19(11-9-16)30(29)4-2/h3,5-11,14-15H,1,4,12-13H2,2H3,(H,27,28)/b7-5-,17-6+.
What are the key properties of N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide has a molecular weight of 466.41 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide is sourced from PubChem (CID 144539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).