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Chemical ID: 7085276
Chemical ID:
7085276
Name [?]:
[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C23H16Cl2O4/c1-28-19-9-5-17(6-10-19)23(27)29-20-11-3-16(4-12-20)22(26)13-7-15-2-8-18(24)14-21(15)25/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,14,16,5,7,21,24,4,8,13,17,20,26,22,15,6,25,3,12,27,18,9,29,28,19,10,2,11/E:(3,4)(5,6)(9,10)(11,12)/rA:29nCOCCCCCCCOOCCCCCCCOCCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2O4 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5475 |
Area: | 674.634 |
Solvation: | -4.31832 |
Coulombic: | -38.4687 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.276 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.51 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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