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Chemical ID: 4337296
Chemical ID:
4337296
Name [?]:
2-[[4-[[5-(4-bromophenyl)-2-oxo-3-furylidene]methyl]phenoxy]methyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)COc2ccc(cc2)C=C3C=C(OC3=O)c4ccc(cc4)Br)C#N
InChi [?]:
InChI=1/C25H16BrNO3/c26-22-9-7-18(8-10-22)24-14-21(25(28)30-24)13-17-5-11-23(12-6-17)29-16-20-4-2-1-3-19(20)15-27/h1-14H,16H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,11,13,23,27,24,26,10,14,15,17,29,7,12,22,4,5,16,25,9,18,20,28,30,21,8,19/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCOCCCCCCCCCCOCOCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s18;s16s19;d20;s18;s22;d23;s24;d25;d22s26;s25;s4;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H16BrNO3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7458 |
Area: | 660.582 |
Solvation: | -3.7687 |
Coulombic: | -33.6821 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 458.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.37 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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