Chemical ID: 7048705

CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(C)C(=O)OC
Chemical ID:
7048705
Name [?]:
methyl 2-[2-[(4-ethoxyphenyl)methylene]-3-oxo-benzofuran-6-yl]oxypropanoate
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(C)C(=O)OC
InChi [?]:
InChI=1/C21H20O6/c1-4-25-15-7-5-14(6-8-15)11-19-20(22)17-10-9-16(12-18(17)27-19)26-13(2)21(23)24-3/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,27,2,6,8,5,9,16,15,10,18,22,7,4,17,14,19,11,12,24,13,25,26,3,21,20/E:(5,6)(7,8)/rA:27cCCOCCCCCCCCCOCCCCCCOOCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s22;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20O6
All Atoms:47
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.68946
Area:606.125
Solvation:-5.46367
Coulombic:-52.3505
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:368.38
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.11
LogP (Chemaxon):3.28

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Descriptor Annotations

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