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Chemical ID: 4357489
Chemical ID:
4357489
Name [?]:
ethyl 5-(3,4-dimethoxybenzoyl)oxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)c3ccc(c(c3)OC)OC)C
InChi [?]:
InChI=1/C21H20O7/c1-5-26-21(23)19-12(2)27-16-9-7-14(11-15(16)19)28-20(22)13-6-8-17(24-3)18(10-13)25-4/h6-11H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,27,25,2,19,13,20,14,23,11,7,18,12,10,9,21,22,6,16,4,17,5,26,24,3,8,15/rA:28nCCOCOCCOCCCCCCOCOCCCCCCOCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11532 |
Area: | 621.191 |
Solvation: | -6.41446 |
Coulombic: | -59.3676 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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