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Chemical ID: 7489921
Chemical ID:
7489921
Name [?]:
methyl 4-(3-phenylprop-2-enoyloxy)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)OC(=O)C=Cc2ccccc2
InChi [?]:
InChI=1/C17H14O4/c1-20-17(19)14-8-10-15(11-9-14)21-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,15,6,10,7,9,14,16,5,8,12,3,13,4,2,11/E:(3,4)(5,6)(8,9)(10,11)/rA:21nCOCOCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O4 |
All Atoms: | 35 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9011 |
Area: | 503.763 |
Solvation: | -2.69298 |
Coulombic: | -41.2558 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 282.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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