Chemical ID: 4366616

Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OC)OCc4cccc(c4)C(=O)O)C(=O)NC2=O
Chemical ID:
4366616
Name [?]:
3-[[2-methoxy-4-[[2,4,6-trioxo-1-(p-tolyl)hexahydropyrimidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OC)OCc4cccc(c4)C(=O)O)C(=O)NC2=O
InChi [?]:
InChI=1/C27H22N2O7/c1-16-6-9-20(10-7-16)29-25(31)21(24(30)28-27(29)34)13-17-8-11-22(23(14-17)35-2)36-15-18-4-3-5-19(12-18)26(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H,28,30,34)
InChi Info:
AuxInfo=1/1/N:1,20,25,24,26,3,7,14,4,6,15,28,12,18,22,2,13,23,27,5,11,16,17,32,9,29,35,34,8,33,10,30,31,36,19,21/E:(6,7)(9,10)(32,33)/rA:36nCCCCCCCNCOCCCCCCCCOCOCCCCCCCCOOCONCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;s11;d32;s32;s8s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H22N2O7
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:10.542
Area:727.97
Solvation:-7.65727
Coulombic:-90.4542
Bond Count [?]
All:39
Single:25
Double:14
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:486.473
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:3.72
LogP (Chemaxon):3.87

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Descriptor Annotations

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