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Chemical ID: 6843958
Chemical ID:
6843958
Name [?]:
ethyl 2-[4-oxo-3-(2,3,5-trimethylphenoxy)-chromen-7-yl]oxypropanoate
SMILES [?]:
CCOC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3C)C)C
InChi [?]:
InChI=1/C23H24O6/c1-6-26-23(25)16(5)28-17-7-8-18-20(11-17)27-12-21(22(18)24)29-19-10-13(2)9-14(3)15(19)4/h7-12,16H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,29,28,27,7,2,10,11,24,22,14,16,23,25,26,6,9,12,21,13,17,18,4,19,5,3,15,8,20/rA:29cCCOCOCCOCCCCCCOCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;s21;d22;s23;d24;d21s25;s26;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O6 |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7879 |
Area: | 630.198 |
Solvation: | -4.96704 |
Coulombic: | -51.8647 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.433 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.15 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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