Chemical ID: 4377886

Cc1cc(c(n1c2cccc(c2C)C(=O)O)C)C=C3C(=O)NC(=O)N(C3=O)c4ccc5c(c4)OCO5
Chemical ID:
4377886
Name [?]:
3-[3-[(1-benzo[1,3]dioxol-5-yl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl]-2-methyl-benzoic acid
SMILES [?]:
Cc1cc(c(n1c2cccc(c2C)C(=O)O)C)C=C3C(=O)NC(=O)N(C3=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C26H21N3O7/c1-13-9-16(15(3)28(13)20-6-4-5-18(14(20)2)25(32)33)10-19-23(30)27-26(34)29(24(19)31)17-7-8-21-22(11-17)36-12-35-21/h4-11H,12H2,1-3H3,(H,32,33)(H,27,30,34)
InChi Info:
AuxInfo=1/1/N:1,13,17,9,10,8,29,30,3,18,33,35,2,12,5,4,28,11,19,7,31,32,20,26,14,23,22,6,25,21,27,15,16,24,36,34/E:(32,33)/rA:36nCCCCCNCCCCCCCCOOCCCCONCONCOCCCCCCOCO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;s11;d14;s14;s5;s4;w18;s19;d20;s20;s22;d23;s23;s19s25;d26;s25;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H21N3O7
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:11.4598
Area:687.4
Solvation:-5.72517
Coulombic:-94.891
Bond Count [?]
All:40
Single:27
Double:13
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:487.461
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:3.06
LogP (Chemaxon):2.98

Name Annotations

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Descriptor Annotations

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