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Chemical ID: 4494512
Chemical ID:
4494512
Name [?]:
(3-phenoxycarbonylphenyl)methyl 3-methoxybenzoate
SMILES [?]:
COc1cccc(c1)C(=O)OCc2cccc(c2)C(=O)Oc3ccccc3
InChi [?]:
InChI=1/C22H18O5/c1-25-20-12-6-9-18(14-20)21(23)26-15-16-7-5-8-17(13-16)22(24)27-19-10-3-2-4-11-19/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,15,5,14,16,6,23,27,4,18,8,12,13,17,7,22,3,9,19,10,20,2,11,21/E:(3,4)(10,11)/rA:27nCOCCCCCCCOOCCCCCCCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3373 |
Area: | 610.531 |
Solvation: | -3.92599 |
Coulombic: | -49.8678 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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