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Chemical ID: 5759606
Chemical ID:
5759606
Name [?]:
1-(8-chloro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)-3-(4-chlorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C=CC(=O)c2cc3c(cc2Cl)OCCO3)Cl
InChi [?]:
InChI=1/C17H12Cl2O3/c18-12-4-1-11(2-5-12)3-6-15(20)13-9-16-17(10-14(13)19)22-8-7-21-16/h1-6,9-10H,7-8H2
InChi Info:
AuxInfo=1/0/N:1,5,7,2,4,8,20,19,12,15,6,3,11,16,9,13,14,22,17,10,21,18/E:(1,2)(4,5)/rA:22nCCCCCCCCCOCCCCCCClOCCOCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s14;s18;s19;s13s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12Cl2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66299 |
Area: | 501.265 |
Solvation: | -3.86863 |
Coulombic: | -25.5689 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.181 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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