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Chemical ID: 4853071

CCC(C)c1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)OCC(=O)O)C(=O)NC2=O

Chemical ID:

4853071

Name [?]:

2-[4-[[2,4,6-trioxo-1-(4-sec-butylphenyl)-hexahydropyrimidin-5-ylidene]methyl]phenoxy]acetic acid

SMILES [?]:

CCC(C)c1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)OCC(=O)O)C(=O)NC2=O

InChi [?]:

InChI=1/C23H22N2O6/c1-3-14(2)16-6-8-17(9-7-16)25-22(29)19(21(28)24-23(25)30)12-15-4-10-18(11-5-15)31-13-20(26)27/h4-12,14H,3,13H2,1-2H3,(H,26,27)(H,24,28,30)

InChi Info:

AuxInfo=1/1/N:1,4,2,17,21,6,10,7,9,18,20,15,23,3,16,5,8,19,14,24,27,12,30,29,11,25,26,28,13,31,22/E:(4,5)(6,7)(8,9)(10,11)(26,27)/rA:31cCCCCCCCCCCNCOCCCCCCCCOCCOOCONCO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;s14;d27;s27;s11s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4177
Area:	651.616
Solvation:	-5.87272
Coulombic:	-82.7243

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.431
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.67
LogP (Chemaxon):	3.5

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

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Chemical Mix	Source	External ID	Descriptor	Value