3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one

C26H29ClF2N2O — CID 70209523

IUPAC3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C26H29ClF2N2O/c1-4-5-6-19(23-15-20(27)8-7-17(23)2)11-13-30-18(3)22-12-14-31(26(22)32)21-9-10-24(28)25(29)16-21/h6-10,15-16,22,30H,3-5,11-14H2,1-2H3/b19-6-
InChIKeyNIARFXZKRKMGOB-SWNXQHNESA-N
MW458.98 g/mol
LogP6.66
Rot. Bonds9

About 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one

3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one (PubChem CID 70209523) has the molecular formula C26H29ClF2N2O and a molecular weight of 458.98 g/mol. Its IUPAC name is 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
PubChem CID70209523
Molecular FormulaC26H29ClF2N2O
Molecular Weight458.98 g/mol
Exact Mass458.19
IUPAC Name3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C26H29ClF2N2O/c1-4-5-6-19(23-15-20(27)8-7-17(23)2)11-13-30-18(3)22-12-14-31(26(22)32)21-9-10-24(28)25(29)16-21/h6-10,15-16,22,30H,3-5,11-14H2,1-2H3/b19-6-
InChIKeyNIARFXZKRKMGOB-SWNXQHNESA-N
XLogP6.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.98
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one (CID 70209523) is 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one is C=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The InChIKey is NIARFXZKRKMGOB-SWNXQHNESA-N. The full InChI is InChI=1S/C26H29ClF2N2O/c1-4-5-6-19(23-15-20(27)8-7-17(23)2)11-13-30-18(3)22-12-14-31(26(22)32)21-9-10-24(28)25(29)16-21/h6-10,15-16,22,30H,3-5,11-14H2,1-2H3/b19-6-.
What are the key properties of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one has a molecular weight of 458.98 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 70209523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).