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Chemical ID: 4334858

Chemical ID:

4334858

Name [?]:

4-[(3-hydroxy-4-methoxy-phenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione

SMILES [?]:

COc1ccc(cc1O)C=C2C(=O)NN(C2=O)c3ccccc3

InChi [?]:

InChI=1/C17H14N2O4/c1-23-15-8-7-11(10-14(15)20)9-13-16(21)18-19(17(13)22)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,5,4,10,7,6,18,11,8,3,12,16,14,15,9,13,17,2/E:(3,4)(5,6)/rA:23nCOCCCCCCOCCCONNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;s11s15;d16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₂O₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.66381
Area:	496.093
Solvation:	-4.73851
Coulombic:	-57.168

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	310.304
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.16
LogP (Chemaxon):	1.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value