Chemical ID: 7039967

CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3cccc(c3)C=CC(=O)c4ccccc4
Chemical ID:
7039967
Name [?]:
[3-(3-oxo-3-phenyl-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)c4ccccc4
InChi [?]:
InChI=1/C27H22O5/c1-3-30-21-13-15-25-23(17-21)26(18(2)31-25)27(29)32-22-11-7-8-19(16-22)12-14-24(28)20-9-5-4-6-10-20/h4-17H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,30,29,31,19,20,28,32,18,23,5,24,6,22,9,11,21,27,4,17,8,25,7,10,14,26,15,3,12,16/E:(5,6)(9,10)/rA:32nCCOCCCCCCCCOCCOOCCCCCCCCCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H22O5
All Atoms:54
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.5859
Area:696.613
Solvation:-4.8294
Coulombic:-44.6146
Bond Count [?]
All:35
Single:22
Double:13
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:426.461
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.88
LogP (Chemaxon):5.93

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Descriptor Annotations

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