N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide

C23H20ClFN2O3 — CID 171846545

IUPACN-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide
SMILESC=C/C=C(/F)N(C(C)=O)c1ccc(-c2cccc(C3CCC(=O)NC3=O)c2Cl)cc1
InChIInChI=1S/C23H20ClFN2O3/c1-3-5-20(25)27(14(2)28)16-10-8-15(9-11-16)17-6-4-7-18(22(17)24)19-12-13-21(29)26-23(19)30/h3-11,19H,1,12-13H2,2H3,(H,26,29,30)/b20-5-
InChIKeyMBETYLNMSPPAGL-SDPNRITHSA-N
MW426.88 g/mol
LogP4.88
Rot. Bonds5

About N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide

N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide (PubChem CID 171846545) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide
PubChem CID171846545
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC NameN-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide
SMILESC=C/C=C(/F)N(C(C)=O)c1ccc(-c2cccc(C3CCC(=O)NC3=O)c2Cl)cc1
InChIInChI=1S/C23H20ClFN2O3/c1-3-5-20(25)27(14(2)28)16-10-8-15(9-11-16)17-6-4-7-18(22(17)24)19-12-13-21(29)26-23(19)30/h3-11,19H,1,12-13H2,2H3,(H,26,29,30)/b20-5-
InChIKeyMBETYLNMSPPAGL-SDPNRITHSA-N
XLogP4.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide?
The IUPAC name of N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide (CID 171846545) is N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide.
What is the SMILES notation for N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide?
The canonical SMILES for N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide is C=C/C=C(/F)N(C(C)=O)c1ccc(-c2cccc(C3CCC(=O)NC3=O)c2Cl)cc1.
What is the InChIKey of N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide?
The InChIKey is MBETYLNMSPPAGL-SDPNRITHSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c1-3-5-20(25)27(14(2)28)16-10-8-15(9-11-16)17-6-4-7-18(22(17)24)19-12-13-21(29)26-23(19)30/h3-11,19H,1,12-13H2,2H3,(H,26,29,30)/b20-5-.
What are the key properties of N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide?
N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide has a molecular weight of 426.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]phenyl]-N-[(1E)-1-fluorobuta-1,3-dienyl]acetamide is sourced from PubChem (CID 171846545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).