Chemical ID: 5533307

CC1=C(C(C(=C(N1)C)C(=O)C)c2ccccc2OC(F)F)C(=O)C
Chemical ID:
5533307
Name [?]:
1-[5-acetyl-4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)C)c2ccccc2OC(F)F)C(=O)C
InChi [?]:
InChI=1/C18H19F2NO3/c1-9-15(11(3)22)17(16(12(4)23)10(2)21-9)13-7-5-6-8-14(13)24-18(19)20/h5-8,17-18,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,24,11,14,15,13,16,2,6,22,9,12,17,3,5,4,19,20,21,7,23,10,18/E:(1,2)(3,4)(9,10)(11,12)(15,16)(19,20)(22,23)/rA:24nCCCCCCNCCOCCCCCCCOCFFCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s4;s12;d13;s14;d15;d12s16;s17;s18;s19;s19;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19F2NO3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.20368
Area:465.877
Solvation:-4.44325
Coulombic:-44.7716
Bond Count [?]
All:25
Single:18
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:335.345
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.92
LogP (Chemaxon):1.92

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Descriptor Annotations

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