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Chemical ID: 4397588
Chemical ID:
4397588
Name [?]:
methyl 4-(2-phenoxyethoxy)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)OCCOc2ccccc2
InChi [?]:
InChI=1/C16H16O4/c1-18-16(17)13-7-9-15(10-8-13)20-12-11-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,16,20,6,10,7,9,13,12,5,15,8,3,4,2,14,11/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCOCOCCCCCCOCCOCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.52651 |
Area: | 491.953 |
Solvation: | -4.77231 |
Coulombic: | -35.7411 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 272.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.33 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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