Chemical ID: 4314796

COc1ccc(c(c1)OC)C=C2C(=NN(C2=O)c3ccccc3)c4ccccc4
Chemical ID:
4314796
Name [?]:
4-[(2,4-dimethoxyphenyl)methylene]-2,5-diphenyl-pyrazol-3-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=NN(C2=O)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C24H20N2O3/c1-28-20-14-13-18(22(16-20)29-2)15-21-23(17-9-5-3-6-10-17)25-26(24(21)27)19-11-7-4-8-12-19/h3-16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,27,21,26,28,20,22,25,29,19,23,5,4,11,8,24,6,18,3,12,7,13,16,14,15,17,2,9/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCOCCCCCCOCCCCNNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s14;s12s15;d16;s15;s18;d19;s20;d21;d18s22;s13;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H20N2O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.94692
Area:560.455
Solvation:-4.06445
Coulombic:-34.617
Bond Count [?]
All:32
Single:20
Double:12
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:384.427
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.31
LogP (Chemaxon):4.9

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Descriptor Annotations

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