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Chemical ID: 4742229
Chemical ID:
4742229
Name [?]:
ethyl 5-benzyloxy-4-oxo-8-propyl-chromene-2-carboxylate
SMILES [?]:
CCCc1ccc(c2c1oc(cc2=O)C(=O)OCC)OCc3ccccc3
InChi [?]:
InChI=1/C22H22O5/c1-3-8-16-11-12-18(26-14-15-9-6-5-7-10-15)20-17(23)13-19(27-21(16)20)22(24)25-4-2/h5-7,9-13H,3-4,8,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,18,25,24,26,3,23,27,5,6,12,21,22,4,13,7,11,8,9,15,14,16,17,20,10/E:(6,7)(9,10)/rA:27nCCCCCCCCCOCCCOCOOCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s8s12;d13;s11;d15;s15;s17;s18;s7;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97446 |
Area: | 596.792 |
Solvation: | -4.94534 |
Coulombic: | -44.9797 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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