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Chemical ID: 4572723
Chemical ID:
4572723
Name [?]:
[3-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] benzoate
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2cccc(c2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H18O4/c1-26-20-13-11-18(12-14-20)22(24)15-10-17-6-5-9-21(16-17)27-23(25)19-7-3-2-4-8-19/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,15,14,23,27,16,12,5,7,4,8,11,18,13,6,22,3,17,9,20,10,21,2,19/E:(3,4)(7,8)(11,12)(13,14)/rA:27nCOCCCCCCCOCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3615 |
Area: | 586.884 |
Solvation: | -4.31059 |
Coulombic: | -38.2528 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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