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Chemical ID: 5673271

COc1cc(ccc1O)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CCCC(=O)O

Chemical ID:

5673271

Name [?]:

4-[2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxy-phenyl-methylene)-4,5-dioxo-pyrrolidin-1-yl]butanoic acid

SMILES [?]:

COc1cc(ccc1O)C2C(=C(c3ccccc3)O)C(=O)C(=O)N2CCCC(=O)O

InChi [?]:

InChI=1/C22H21NO7/c1-30-16-12-14(9-10-15(16)24)19-18(20(27)13-6-3-2-4-7-13)21(28)22(29)23(19)11-5-8-17(25)26/h2-4,6-7,9-10,12,19,24,27H,5,8,11H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,26,14,18,27,6,7,25,4,13,5,8,3,28,11,10,12,20,22,24,9,29,30,19,21,23,2/E:(3,4)(6,7)(25,26)/rA:30cCOCCCCCCOCCCCCCCCCOCOCONCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s20;d22;s10s22;s24;s25;s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₇
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	7.84594
Area:	612.712
Solvation:	-7.47185
Coulombic:	-92.3458

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	411.405
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	1.96
LogP (Chemaxon):	1.21

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

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Chemical Mix	Source	External ID	Descriptor	Value