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Chemical ID: 6623268
Chemical ID:
6623268
Name [?]:
2,5-bis[(2-methoxyphenyl)methylene]cyclopentan-1-one
SMILES [?]:
COc1ccccc1C=C2CCC(=Cc3ccccc3OC)C2=O
InChi [?]:
InChI=1/C21H20O3/c1-23-19-9-5-3-7-15(19)13-17-11-12-18(21(17)22)14-16-8-4-6-10-20(16)24-2/h3-10,13-14H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,6,17,5,18,7,16,4,19,11,12,9,14,8,15,10,13,3,20,23,24,2,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:24nCOCCCCCCCCCCCCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s10s13;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.53105 |
Area: | 537.551 |
Solvation: | -4.90773 |
Coulombic: | -25.3438 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 320.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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