Chemical ID: 4368358

CC(C(=O)O)Oc1ccc(cc1)C=C2C(=O)NC(=O)N(C2=O)c3ccc4c(c3)OCO4
Chemical ID:
4368358
Name [?]:
2-[4-[(1-benzo[1,3]dioxol-5-yl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILES [?]:
CC(C(=O)O)Oc1ccc(cc1)C=C2C(=O)NC(=O)N(C2=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H16N2O8/c1-11(20(26)27)31-14-5-2-12(3-6-14)8-15-18(24)22-21(28)23(19(15)25)13-4-7-16-17(9-13)30-10-29-16/h2-9,11H,10H2,1H3,(H,26,27)(H,22,24,28)
InChi Info:
AuxInfo=1/1/N:1,9,11,24,8,12,25,13,28,30,2,10,23,7,14,26,27,15,21,3,18,17,20,16,22,4,5,19,31,29,6/E:(2,3)(5,6)(26,27)/rA:31cCCCOOOCCCCCCCCCONCONCOCCCCCCOCO/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s15;s17;d18;s18;s14s20;d21;s20;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N2O8
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:8.43559
Area:619.409
Solvation:-7.04964
Coulombic:-97.5896
Bond Count [?]
All:34
Single:23
Double:11
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:424.36
H-Bond Donors:2
H-Bond Acceptors:10
XLogP:1.98
LogP (Chemaxon):2.13

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Descriptor Annotations

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