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Chemical ID: 5416119
Chemical ID:
5416119
Name [?]:
3-(4-chloro-3-nitro-phenyl)-1-[4-(difluoromethoxy)phenyl]-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C(=O)C=Cc2ccc(c(c2)[N+](=O)[O-])Cl)OC(F)F
InChi [?]:
InChI=1/C16H10ClF2NO4/c17-13-7-1-10(9-14(13)20(22)23)2-8-15(21)11-3-5-12(6-4-11)24-16(18)19/h1-9,16H
InChi Info:
AuxInfo=1/0/N:12,10,1,5,2,4,13,9,16,11,6,3,14,15,7,22,20,23,24,17,8,18,19,21/E:(3,4)(5,6)(18,19)(22,23)/CRV:20.5/rA:24nCCCCCCCOCCCCCCCCN+OO-ClOCFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s3;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClF2NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.4784 |
Area: | 512.037 |
Solvation: | -9.32252 |
Coulombic: | -40.549 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.704 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.87 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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