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Chemical ID: 7040093
Chemical ID:
7040093
Name [?]:
[2-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C28H19ClO3/c29-25-17-14-24(15-18-25)28(31)32-27-9-5-4-8-23(27)16-19-26(30)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,20,3,5,18,21,8,12,9,11,27,31,16,28,30,15,4,7,10,17,26,29,13,22,24,32,14,25,23/E:(2,3)(6,7)(10,11)(12,13)(14,15)(17,18)/rA:32nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19ClO3 |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6106 |
Area: | 702.705 |
Solvation: | -2.957 |
Coulombic: | -34.7133 |
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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