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Chemical ID: 4401489
Chemical ID:
4401489
Name [?]:
[4-chloro-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccccc1C=CC(=O)c2cc(ccc2OC(=O)c3ccc(c(c3)OC)OC)Cl
InChi [?]:
InChI=1/C25H21ClO6/c1-29-21-7-5-4-6-16(21)8-11-20(27)19-15-18(26)10-13-22(19)32-25(28)17-9-12-23(30-2)24(14-17)31-3/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,6,5,7,4,9,23,16,10,24,17,27,14,8,22,15,13,11,3,18,25,26,20,32,12,21,2,30,28,19/rA:32nCOCCCCCCCCCOCCCCCCOCOCCCCCCOCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19233 |
Area: | 665.798 |
Solvation: | -7.45263 |
Coulombic: | -50.2818 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 452.883 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.45 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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