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Chemical ID: 7310629
Chemical ID:
7310629
Name [?]:
1-(4-nitrophenyl)-3-(4-propoxyphenyl)-prop-2-en-1-one
SMILES [?]:
CCCOc1ccc(cc1)C=CC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H17NO4/c1-2-13-23-17-10-3-14(4-11-17)5-12-18(20)15-6-8-16(9-7-15)19(21)22/h3-12H,2,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,9,11,16,20,17,19,6,10,12,3,8,15,18,5,13,21,14,22,23,4/E:(3,4)(6,7)(8,9)(10,11)(21,22)/CRV:19.5/rA:23nCCCOCCCCCCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO4 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.77923 |
Area: | 552.947 |
Solvation: | -9.04444 |
Coulombic: | -29.0391 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 311.332 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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