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Chemical ID: 4899100
Chemical ID:
4899100
Name [?]:
[3-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] cyclopropanecarboxylate
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2cccc(c2)OC(=O)C3CC3
InChi [?]:
InChI=1/C20H18O4/c1-23-17-10-8-15(9-11-17)19(21)12-5-14-3-2-4-18(13-14)24-20(22)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,12,23,24,5,7,4,8,11,18,13,6,22,3,17,9,20,10,21,2,19/E:(6,7)(8,9)(10,11)/rA:24nCOCCCCCCCOCCCCCCCCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10089 |
Area: | 544.262 |
Solvation: | -4.50566 |
Coulombic: | -34.8573 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 322.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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