Chemical ID: 7040100

CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3ccccc3C=CC(=O)c4ccc(cc4)C
Chemical ID:
7040100
Name [?]:
[2-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] 5-ethoxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3ccccc3C=CC(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C28H24O5/c1-4-31-22-14-16-26-23(17-22)27(19(3)32-26)28(30)33-25-8-6-5-7-21(25)13-15-24(29)20-11-9-18(2)10-12-20/h5-17H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,13,2,20,19,21,18,29,31,28,32,23,5,24,6,9,30,11,27,22,4,8,25,17,7,10,14,26,15,3,12,16/E:(9,10)(11,12)/rA:33nCCOCCCCCCCCOCCOOCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;w23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H24O5
All Atoms:57
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.333
Area:715.82
Solvation:-4.56253
Coulombic:-45.0468
Bond Count [?]
All:36
Single:23
Double:13
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:440.487
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.32
LogP (Chemaxon):6.39

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Descriptor Annotations

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