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Chemical ID: 6167125

CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)NN(C2=O)c3ccc(cc3)C(=O)OC

Chemical ID:

6167125

Name [?]:

methyl 4-[4-[[4-(ethoxycarbonylmethoxy)-3-methoxy-phenyl]methylene]-3,5-dioxo-pyrazolidin-1-yl]benzoate

SMILES [?]:

CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)NN(C2=O)c3ccc(cc3)C(=O)OC

InChi [?]:

InChI=1/C23H22N2O8/c1-4-32-20(26)13-33-18-10-5-14(12-19(18)30-2)11-17-21(27)24-25(22(17)28)16-8-6-15(7-9-16)23(29)31-3/h5-12H,4,13H2,1-3H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,15,33,2,10,26,28,25,29,9,16,12,6,11,27,24,17,8,13,4,18,22,30,20,21,5,19,23,31,14,32,3,7/E:(6,7)(8,9)/rA:33nCCOCOCOCCCCCCOCCCCONNCOCCCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;s17s21;d22;s21;s24;d25;s26;d27;d24s28;s27;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₈
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.50394
Area:	706.563
Solvation:	-8.16014
Coulombic:	-85.1953

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	454.429
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.27
LogP (Chemaxon):	1.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value