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Chemical ID: 5280682
Chemical ID:
5280682
Name [?]:
[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILES [?]:
COc1ccc(c(c1)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C24H19ClO5/c1-28-19-13-9-17(23(15-19)29-2)10-14-22(26)16-7-11-18(12-8-16)30-24(27)20-5-3-4-6-21(20)25/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,27,25,28,16,20,5,11,17,19,4,12,8,15,6,18,3,24,29,13,7,22,30,14,23,2,9,21/E:(7,8)(11,12)/rA:30nCOCCCCCCOCCCCOCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7639 |
Area: | 646.235 |
Solvation: | -5.39201 |
Coulombic: | -44.6865 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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