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Chemical ID: 7015443

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(C)C)O

Chemical ID:

7015443

Name [?]:

methyl 4-[1-(2-dimethylaminoethyl)-3-(3-ethoxybenzoyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(C)C)O

InChi [?]:

InChI=1/C25H28N2O6/c1-5-33-19-8-6-7-18(15-19)22(28)20-21(16-9-11-17(12-10-16)25(31)32-4)27(14-13-26(2)3)24(30)23(20)29/h6-12,15,21,29H,5,13-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,31,32,27,2,6,7,5,19,23,20,22,29,28,9,18,21,8,4,12,17,10,13,14,24,30,16,11,33,15,25,26,3/E:(2,3)(9,10)(11,12)/rA:33cCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s16;s28;s29;s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₆
All Atoms:	61
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5021
Area:	716.207
Solvation:	-6.40305
Coulombic:	-74.9575

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	452.5
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.33
LogP (Chemaxon):	-0.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value