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Chemical ID: 7040024
Chemical ID:
7040024
Name [?]:
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(c(c1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-])OC
InChi [?]:
InChI=1/C24H19NO7/c1-30-21-12-14-23(31-2)18(15-21)7-13-22(26)16-5-10-20(11-6-16)32-24(27)17-3-8-19(9-4-17)25(28)29/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,23,27,14,18,9,24,26,15,17,4,10,5,8,13,22,7,25,16,3,11,6,20,28,12,21,29,30,2,31,19/E:(3,4)(5,6)(8,9)(10,11)(28,29)/CRV:25.5/rA:32nCOCCCCCCCCCOCCCCCCOCOCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19NO7 |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03827 |
Area: | 695.341 |
Solvation: | -11.3452 |
Coulombic: | -54.5706 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 433.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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