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Chemical ID: 6760488

CCOc1ccc(cc1OCC)C2C(C(=O)C(=O)N2Cc3ccc[nH+]c3)C(=O)c4ccccc4

Chemical ID:

6760488

Name [?]:

4-benzoyl-5-(3,4-diethoxyphenyl)-1-(1H-pyridin-5-ylmethyl)pyrrolidine-2,3-dione

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(C(=O)C(=O)N2Cc3ccc[nH+]c3)C(=O)c4ccccc4

InChi [?]:

InChI=1/C27H26N2O5/c1-3-33-21-13-12-20(15-22(21)34-4-2)24-23(25(30)19-10-6-5-7-11-19)26(31)27(32)29(24)17-18-9-8-14-28-16-18/h5-16,23-24H,3-4,17H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,12,2,11,32,31,33,23,22,30,34,6,5,24,8,26,20,21,29,7,4,9,14,13,27,15,17,25,19,28,16,18,3,10/E:(6,7)(10,11)/rA:34cCCOCCCCCCOCCCCCOCONCCCCCN+CCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;d15;s15;d17;s13s17;s19;s20;s21;d22;s23;d24;d21s25;s14;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₂O₅₊
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	-24.0532
Area:	665.339
Solvation:	-40.6867
Coulombic:	-37.2839

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.514
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.87
LogP (Chemaxon):	3.63

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