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Chemical ID: 7370916
Chemical ID:
7370916
Name [?]:
3-(4-chloro-3-nitro-phenyl)-1-(4-propoxyphenyl)-prop-2-en-1-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C18H16ClNO4/c1-2-11-24-15-7-5-14(6-8-15)18(21)10-4-13-3-9-16(19)17(12-13)20(22)23/h3-10,12H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,14,7,9,6,10,17,13,3,20,15,8,5,18,19,11,24,21,12,22,23,4/E:(5,6)(7,8)(22,23)/CRV:20.5/rA:24nCCCOCCCCCCCOCCCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClNO4 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.15191 |
Area: | 576.007 |
Solvation: | -9.24827 |
Coulombic: | -28.5462 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 345.777 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.93 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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