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Chemical ID: 4572282
Chemical ID:
4572282
Name [?]:
[2-[(2-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 5-ethoxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3ccc4c(c3)OC(=Cc5ccccc5Cl)C4=O
InChi [?]:
InChI=1/C27H19ClO6/c1-3-31-17-9-11-22-20(13-17)25(15(2)32-22)27(30)33-18-8-10-19-23(14-18)34-24(26(19)29)12-16-6-4-5-7-21(16)28/h4-14H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,28,29,27,30,18,5,19,6,25,9,22,11,26,4,17,20,8,31,7,21,24,10,33,14,32,34,15,3,12,16,23/rA:34nCCOCCCCCCCCOCCOOCCCCCCOCCCCCCCCClCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;s20s24;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H19ClO6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3053 |
Area: | 714.796 |
Solvation: | -4.56457 |
Coulombic: | -52.4411 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 474.889 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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