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Chemical ID: 7039963
Chemical ID:
7039963
Name [?]:
[4-[3-(2-chloro-6-fluoro-phenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(c(c(c1)Cl)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-])F
InChi [?]:
InChI=1/C22H13ClFNO5/c23-19-2-1-3-20(24)18(19)12-13-21(26)14-6-10-17(11-7-14)30-22(27)15-4-8-16(9-5-15)25(28)29/h1-13H
InChi Info:
AuxInfo=1/0/N:1,6,2,22,26,13,17,23,25,14,16,8,9,12,21,24,15,4,5,3,10,19,7,30,27,11,20,28,29,18/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:25.5/rA:30nCCCCCCClCCCOCCCCCCOCOCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13ClFNO5 |
All Atoms: | 43 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.79603 |
Area: | 647.752 |
Solvation: | -9.39778 |
Coulombic: | -45.3924 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.793 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.9 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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