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Chemical ID: 7444835

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)O)O

Chemical ID:

7444835

Name [?]:

4-[(4-butoxyphenyl)-hydroxy-methylene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

SMILES [?]:

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)O)O

InChi [?]:

InChI=1/C25H29NO6/c1-3-4-16-32-20-12-8-18(9-13-20)23(28)21-22(17-6-10-19(27)11-7-17)26(14-5-15-31-2)25(30)24(21)29/h6-13,22,27-28H,3-5,14-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,3,21,26,30,8,10,27,29,7,11,20,22,4,25,9,28,6,13,14,12,18,16,15,31,32,19,17,23,5/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCCCCOCCCCCCCCCNCOCOCCCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s14;s25;d26;s27;d28;d25s29;s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉NO₆
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	9.66877
Area:	673.181
Solvation:	-7.16075
Coulombic:	-75.5496

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.501
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.58
LogP (Chemaxon):	2.33

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