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Chemical ID: 7029754

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

Chemical ID:

7029754

Name [?]:

1-(2-diethylaminoethyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

InChi [?]:

InChI=1/C25H28N2O6/c1-3-26(4-2)11-12-27-22(16-5-8-18(28)9-6-16)21(24(30)25(27)31)23(29)17-7-10-19-20(15-17)33-14-13-32-19/h5-10,15,22,28,30H,3-4,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,28,32,18,29,31,19,6,7,25,24,22,27,17,30,20,21,10,9,15,11,12,3,8,33,16,14,13,26,23/E:(1,2)(3,4)(5,6)(8,9)/rA:33cCCNCCCCNCCCCOOCOCCCCCCOCCOCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;s9;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.4369
Area:	693.866
Solvation:	-6.90979
Coulombic:	-79.4009

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.5
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.11
LogP (Chemaxon):	-0.68

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