Chemical ID: 7039975

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=CC(=O)c3ccc(cc3)Cl
Chemical ID:
7039975
Name [?]:
[4-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2Cl)C=CC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H16Cl2O4/c1-28-22-14-15(6-12-20(26)16-8-10-17(24)11-9-16)7-13-21(22)29-23(27)18-4-2-3-5-19(18)25/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,19,6,24,28,25,27,20,7,4,5,23,26,12,17,21,8,3,10,29,18,22,11,2,9/E:(8,9)(10,11)/rA:29nCOCCCCCCOCOCCCCCCClCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16Cl2O4
All Atoms:45
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.3112
Area:661.551
Solvation:-4.2276
Coulombic:-39.4917
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:6.24
LogP (Chemaxon):6.03

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Descriptor Annotations

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