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Chemical ID: 5781458
Chemical ID:
5781458
Name [?]:
[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C23H16Cl2O3/c1-15-2-4-18(5-3-15)23(27)28-20-11-7-17(8-12-20)22(26)13-9-16-6-10-19(24)14-21(16)25/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,22,13,15,20,23,12,16,19,25,2,21,14,5,24,11,26,17,8,28,27,18,9,10/E:(2,3)(4,5)(7,8)(11,12)/rA:28nCCCCCCCCOOCCCCCCCOCCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3182 |
Area: | 643.016 |
Solvation: | -2.75718 |
Coulombic: | -32.2464 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.277 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.03 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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