Chemical ID: 4857119

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(=O)OC
Chemical ID:
4857119
Name [?]:
methyl 4-[1-(2-dimethylaminoethyl)-4-hydroxy-3-(3-methoxybenzoyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C24H26N2O6/c1-25(2)12-13-26-20(15-8-10-16(11-9-15)24(30)32-4)19(22(28)23(26)29)21(27)17-6-5-7-18(14-17)31-3/h5-11,14,20,28H,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,22,32,17,16,18,24,28,25,27,4,5,20,23,26,15,19,8,7,13,9,10,29,2,6,14,12,11,30,21,31/E:(1,2)(8,9)(10,11)/rA:32cCNCCCNCCCCOOCOCCCCCCOCCCCCCCCOOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s7;s23;d24;s25;d26;d23s27;s26;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N2O6
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.3838
Area:672.736
Solvation:-6.43463
Coulombic:-74.7729
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:438.473
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.9
LogP (Chemaxon):-1.05

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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