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Chemical ID: 7022621

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCN(C)C)O

Chemical ID:

7022621

Name [?]:

2-[4-[1-(2-dimethylaminoethyl)-3-(4-ethoxy-2-methyl-benzoyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenoxy]acetamide

SMILES [?]:

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC(=O)N)CCN(C)C)O

InChi [?]:

InChI=1/C26H31N3O6/c1-5-34-19-10-11-20(16(2)14-19)24(31)22-23(29(13-12-28(3)4)26(33)25(22)32)17-6-8-18(9-7-17)35-15-21(27)30/h6-11,14,23,32H,5,12-13,15H2,1-4H3,(H2,27,30)

InChi Info:

AuxInfo=1/1/N:1,10,33,34,2,20,24,21,23,5,6,31,30,9,26,8,19,22,4,7,27,13,18,11,14,15,29,32,17,28,12,35,16,3,25/E:(3,4)(6,7)(8,9)/rA:35cCCOCCCCCCCCOCCCONCCCCCCCOCCONCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s27;s17;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₆
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.01503
Area:	712.758
Solvation:	-8.80392
Coulombic:	-86.0539

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.541
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	2.4
LogP (Chemaxon):	-1.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value