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Chemical ID: 7310725
Chemical ID:
7310725
Name [?]:
methyl 4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]benzoate
SMILES [?]:
COc1ccc(c(c1)C(=O)C=Cc2ccc(cc2)C(=O)OC)OC
InChi [?]:
InChI=1/C19H18O5/c1-22-15-9-11-18(23-2)16(12-15)17(20)10-6-13-4-7-14(8-5-13)19(21)24-3/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,14,18,12,15,17,4,11,5,8,13,16,3,7,9,6,19,10,20,2,23,21/E:(4,5)(7,8)/rA:24nCOCCCCCCCOCCCCCCCCCOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s6;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O5 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74351 |
Area: | 556.994 |
Solvation: | -6.18133 |
Coulombic: | -42.1046 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 326.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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