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Chemical ID: 6623277
Chemical ID:
6623277
Name [?]:
2,7-bis[(3,4-dimethoxyphenyl)methylene]cycloheptan-1-one
SMILES [?]:
COc1ccc(cc1OC)C=C2CCCCC(=Cc3ccc(c(c3)OC)OC)C2=O
InChi [?]:
InChI=1/C25H28O5/c1-27-21-11-9-17(15-23(21)29-3)13-19-7-5-6-8-20(25(19)26)14-18-10-12-22(28-2)24(16-18)30-4/h9-16H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,10,26,14,15,13,16,5,20,4,21,11,18,7,24,6,19,12,17,3,22,8,23,29,30,2,27,9,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(27,28)(29,30)/rA:30nCOCCCCCCOCCCCCCCCCCCCCCCOCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;s14;s15;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s12s17;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.73426 |
Area: | 631.086 |
Solvation: | -9.04288 |
Coulombic: | -37.9826 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.35 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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