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Chemical ID: 4572158
Chemical ID:
4572158
Name [?]:
ethyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-chromen-7-yl]oxypropanoate
SMILES [?]:
CCOC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C22H22O7/c1-5-27-22(24)13(2)29-15-7-8-16-19(11-15)28-12-17(21(16)23)14-6-9-18(25-3)20(10-14)26-4/h6-13H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,7,29,27,2,21,10,11,22,25,14,16,6,20,9,12,17,23,13,24,18,4,19,5,28,26,3,15,8/rA:29cCCOCOCCOCCCCCCOCCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.78955 |
Area: | 630.414 |
Solvation: | -7.9708 |
Coulombic: | -56.6683 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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