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Chemical ID: 5494563

CCOC(=O)c1cc(nn1c2ccc(cc2)C(=O)O)c3ccc(cc3OC)OC

Chemical ID:

5494563

Name [?]:

4-[3-(2,4-dimethoxyphenyl)-5-ethoxycarbonyl-pyrazol-1-yl]benzoic acid

SMILES [?]:

CCOC(=O)c1cc(nn1c2ccc(cc2)C(=O)O)c3ccc(cc3OC)OC

InChi [?]:

InChI=1/C21H20N2O6/c1-4-29-21(26)18-12-17(16-10-9-15(27-2)11-19(16)28-3)22-23(18)14-7-5-13(6-8-14)20(24)25/h5-12H,4H2,1-3H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,29,27,2,13,15,12,16,22,21,24,7,14,11,23,20,8,6,25,17,4,9,10,18,19,5,28,26,3/E:(5,6)(7,8)(24,25)/rA:29nCCOCOCCCNNCCCCCCCOOCCCCCCOCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s8;s20;d21;s22;d23;d20s24;s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.95625
Area:	604.37
Solvation:	-6.15299
Coulombic:	-66.6895

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	396.393
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.84
LogP (Chemaxon):	2.75

Name Annotations

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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