Chemical ID: 4337296

c1ccc(c(c1)COc2ccc(cc2)C=C3C=C(OC3=O)c4ccc(cc4)Br)C#N
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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