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Chemical ID: 4734114
Chemical ID:
4734114
Name [?]:
methyl 2-[4-(3-oxo-3-phenyl-prop-1-enyl)phenoxy]acetate
SMILES [?]:
COC(=O)COc1ccc(cc1)C=CC(=O)c2ccccc2
InChi [?]:
InChI=1/C18H16O4/c1-21-18(20)13-22-16-10-7-14(8-11-16)9-12-17(19)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,9,11,13,8,12,14,5,10,17,7,15,3,16,4,2,6/E:(3,4)(5,6)(7,8)(10,11)/rA:22nCOCOCOCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12509 |
Area: | 510.906 |
Solvation: | -4.64757 |
Coulombic: | -36.8275 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 296.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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