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

C27H32ClFN2O — CID 70207130

IUPAC3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(C)c(F)c2)C1=O
InChIInChI=1S/C27H32ClFN2O/c1-5-6-7-21(25-16-22(28)10-8-18(25)2)12-14-30-20(4)24-13-15-31(27(24)32)23-11-9-19(3)26(29)17-23/h7-11,16-17,24,30H,4-6,12-15H2,1-3H3/b21-7-
InChIKeyBMCNNDINFONQIR-YXSASFKJSA-N
MW455.02 g/mol
LogP6.83
Rot. Bonds9

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

3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 70207130) has the molecular formula C27H32ClFN2O and a molecular weight of 455.02 g/mol. Its IUPAC name is 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID70207130
Molecular FormulaC27H32ClFN2O
Molecular Weight455.02 g/mol
Exact Mass454.22
IUPAC Name3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(C)c(F)c2)C1=O
InChIInChI=1S/C27H32ClFN2O/c1-5-6-7-21(25-16-22(28)10-8-18(25)2)12-14-30-20(4)24-13-15-31(27(24)32)23-11-9-19(3)26(29)17-23/h7-11,16-17,24,30H,4-6,12-15H2,1-3H3/b21-7-
InChIKeyBMCNNDINFONQIR-YXSASFKJSA-N
XLogP6.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 56.83
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-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 70207130) is 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one is C=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(C)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-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is BMCNNDINFONQIR-YXSASFKJSA-N. The full InChI is InChI=1S/C27H32ClFN2O/c1-5-6-7-21(25-16-22(28)10-8-18(25)2)12-14-30-20(4)24-13-15-31(27(24)32)23-11-9-19(3)26(29)17-23/h7-11,16-17,24,30H,4-6,12-15H2,1-3H3/b21-7-.
What are the key properties of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one?
3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 455.02 g/mol, XLogP of 6.83, 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-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 70207130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).