Chemical ID: 4406369

Cc1cc(c(cc1COc2ccc(cc2)F)C3C(=C(OC4=C3C(=O)CC(C4)(C)C)N)C#N)C
Chemical ID:
4406369
Name [?]:
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethyl-phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
Cc1cc(c(cc1COc2ccc(cc2)F)C3C(=C(OC4=C3C(=O)CC(C4)(C)C)N)C#N)C
InChi [?]:
InChI=1/C27H27FN2O3/c1-15-9-16(2)20(10-17(15)14-32-19-7-5-18(28)6-8-19)24-21(13-29)26(30)33-23-12-27(3,4)11-22(31)25(23)24/h5-10,24H,11-12,14,30H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,28,29,12,14,11,15,3,6,25,27,31,8,2,4,7,13,10,5,18,23,21,17,22,19,26,16,32,30,24,9,20/E:(3,4)(5,6)(7,8)/rA:33cCCCCCCCCOCCCCCCFCCCOCCCOCCCCCNCNC/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;s26;s26;s19;s18;t31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27FN2O3
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:10.544
Area:626.81
Solvation:-5.12621
Coulombic:-46.1201
Bond Count [?]
All:36
Single:26
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:446.513
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.51
LogP (Chemaxon):4.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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