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Chemical ID: 7034766

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)OCC)OCC=C

Chemical ID:

7034766

Name [?]:

5-(4-allyloxy-3-ethoxy-phenyl)-4-benzoyl-1-(3-diethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)OCC)OCC=C

InChi [?]:

InChI=1/C29H36N2O5/c1-5-19-36-23-16-15-22(20-24(23)35-8-4)26-25(27(32)21-13-10-9-11-14-21)28(33)29(34)31(26)18-12-17-30(6-2)7-3/h5,9-11,13-16,20,26,33H,1,6-8,12,17-19H2,2-4H3

InChi Info:

AuxInfo=1/0/N:36,1,5,32,35,2,4,31,21,20,22,7,19,23,25,26,6,8,34,29,18,24,27,28,11,10,16,12,13,3,9,17,15,14,30,33/E:(2,3)(6,7)(10,11)(13,14)/rA:36cCCNCCCCCNCCCCOOCOCCCCCCCCCCCCOCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;s28;s30;s31;s27;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₅
All Atoms:	72
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1995
Area:	793.693
Solvation:	-7.64278
Coulombic:	-64.4547

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	492.607
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.86
LogP (Chemaxon):	0.59

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