Chemical ID: 6324705

Cc1cc(c(cc1COc2ccc(cc2)F)C3C(=C(OC4=C3C(=O)CCC4)N)C#N)C
Chemical ID:
6324705
Name [?]:
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethyl-phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
Cc1cc(c(cc1COc2ccc(cc2)F)C3C(=C(OC4=C3C(=O)CCC4)N)C#N)C
InChi [?]:
InChI=1/C25H23FN2O3/c1-14-10-15(2)19(11-16(14)13-30-18-8-6-17(26)7-9-18)23-20(12-27)25(28)31-22-5-3-4-21(29)24(22)23/h6-11,23H,3-5,13,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,26,25,27,12,14,11,15,3,6,29,8,2,4,7,13,10,5,18,23,21,17,22,19,16,30,28,24,9,20/E:(6,7)(8,9)/rA:31cCCCCCCCCOCCCCCCFCCCOCCCOCCCNCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s5;s17;d18;s19;s20;s17d21;s22;d23;s23;s25;s21s26;s19;s18;t29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23FN2O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.039
Area:611.138
Solvation:-5.23946
Coulombic:-45.3755
Bond Count [?]
All:34
Single:24
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:418.46
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.4
LogP (Chemaxon):4.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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