Chemical ID: 7040402

CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3cccc(c3)C=CC(=O)c4ccc(cc4OC)OC
Chemical ID:
7040402
Name [?]:
[3-[3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 5-ethoxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3cccc(c3)C=CC(=O)c4ccc(cc4OC)OC
InChi [?]:
InChI=1/C29H26O7/c1-5-34-21-11-14-26-24(16-21)28(18(2)35-26)29(31)36-22-8-6-7-19(15-22)9-13-25(30)23-12-10-20(32-3)17-27(23)33-4/h6-17H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,36,34,2,19,20,18,23,29,5,28,24,6,22,9,31,11,21,30,4,17,27,8,25,7,32,10,14,26,15,35,33,3,12,16/rA:36nCCOCCCCCCCCOCCOOCCCCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;w23;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;s33;s30;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H26O7
All Atoms:62
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:10.8186
Area:762.344
Solvation:-8.24004
Coulombic:-55.5953
Bond Count [?]
All:39
Single:26
Double:13
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:486.513
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.71
LogP (Chemaxon):5.42

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Experimental Annotations

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Descriptor Annotations

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