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Chemical ID: 7017637

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccc(c(c3)OC)O

Chemical ID:

7017637

Name [?]:

1-(3-diethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccc(c(c3)OC)O

InChi [?]:

InChI=1/C27H34N2O6/c1-5-28(6-2)14-9-15-29-24(18-12-13-21(30)22(17-18)34-4)23(26(32)27(29)33)25(31)19-10-8-11-20(16-19)35-7-3/h8,10-13,16-17,24,30,32H,5-7,9,14-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,26,34,2,4,25,20,7,19,21,28,29,6,8,23,32,27,18,22,30,31,11,10,16,12,13,3,9,35,17,15,14,33,24/E:(1,2)(5,6)/rA:35cCCNCCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s10;s27;d28;s29;d30;d27s31;s31;s33;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₆
All Atoms:	69
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5628
Area:	761.971
Solvation:	-8.48645
Coulombic:	-77.3414

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	482.569
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.1
LogP (Chemaxon):	-0.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value