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Chemical ID: 7040097
Chemical ID:
7040097
Name [?]:
[3-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3cccc(c3)OC(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C28H19ClO3/c29-26-12-5-4-11-25(26)28(31)32-24-10-6-7-20(19-24)13-18-27(30)23-16-14-22(15-17-23)21-8-2-1-3-9-21/h1-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,28,29,19,18,3,5,20,27,30,16,8,12,9,11,15,22,17,4,7,10,21,26,31,13,24,32,14,25,23/E:(2,3)(8,9)(14,15)(16,17)/rA:32nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19ClO3 |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0942 |
Area: | 700.907 |
Solvation: | -3.42848 |
Coulombic: | -33.6394 |
Bond Count [?]
All: | 35 |
Single: | 20 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.901 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.91 |
LogP (Chemaxon): | 7.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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