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Chemical ID: 7324140
Chemical ID:
7324140
Name [?]:
methyl 4-[3-[4-(cyanomethoxy)phenyl]-3-oxo-prop-1-enyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=CC(=O)c2ccc(cc2)OCC#N
InChi [?]:
InChI=1/C19H15NO4/c1-23-19(22)16-5-2-14(3-6-16)4-11-18(21)15-7-9-17(10-8-15)24-13-12-20/h2-11H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,11,6,10,16,20,17,19,12,23,22,8,15,5,18,13,3,24,14,4,2,21/E:(2,3)(5,6)(7,8)(9,10)/rA:24nCOCOCCCCCCCCCOCCCCCCOCCN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO4 |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41949 |
Area: | 574.771 |
Solvation: | -4.94978 |
Coulombic: | -40.0995 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 321.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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