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Chemical ID: 6486237
Chemical ID:
6486237
Name [?]:
[4-(3-benzo[1,3]dioxol-5-ylprop-2-enoyl)phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(ccc1C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc4c(c3)OCO4)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H15NO7/c25-20(11-1-15-2-12-21-22(13-15)30-14-29-21)16-5-9-19(10-6-16)31-23(26)17-3-7-18(8-4-17)24(27)28/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:19,21,1,5,12,14,2,4,11,15,18,22,25,27,20,13,6,3,10,16,23,24,7,29,17,8,30,31,28,26,9/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:24.5/rA:31nCCCCCCCOOCCCCCCCOCCCCCCCCOCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s3;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15NO7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.58001 |
Area: | 640.285 |
Solvation: | -10.4271 |
Coulombic: | -56.5605 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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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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