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Chemical ID: 4444980
Chemical ID:
4444980
Name [?]:
ethyl 3-(3,4-dimethoxyphenyl)-7-[(2-fluorophenyl)methoxy]-4-oxo-chromene-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(=O)c2ccc(cc2o1)OCc3ccccc3F)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C27H23FO7/c1-4-33-27(30)26-24(16-9-12-21(31-2)23(13-16)32-3)25(29)19-11-10-18(14-22(19)35-26)34-15-17-7-5-6-8-20(17)28/h5-14H,4,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,33,2,21,22,20,23,27,12,11,28,31,14,18,26,19,13,10,24,29,15,30,7,8,6,4,25,9,5,34,32,3,17,16/rA:35nCCOCOCCCOCCCCCCOOCCCCCCCFCCCCCCOCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s8;s10;d11;s12;d13;d10s14;s6s15;s13;s17;s18;s19;d20;s21;d22;d19s23;s24;s7;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23FO7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68818 |
Area: | 710.548 |
Solvation: | -8.07553 |
Coulombic: | -63.3945 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.67 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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