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Chemical ID: 7023230

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCCC)CCN4CCOCC4)O

Chemical ID:

7023230

Name [?]:

4-(4-butoxy-3-methyl-benzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCCC)CCN4CCOCC4)O

InChi [?]:

InChI=1/C31H40N2O6/c1-4-6-18-39-26-12-9-24(21-22(26)3)29(34)27-28(23-7-10-25(11-8-23)38-17-5-2)33(31(36)30(27)35)14-13-32-15-19-37-20-16-32/h7-12,21,28,35H,4-6,13-20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,12,2,29,3,22,26,8,23,25,7,32,31,34,38,28,4,35,37,10,11,21,9,24,6,15,20,13,16,17,33,19,14,39,18,36,27,5/E:(7,8)(10,11)(15,16)(19,20)/rA:39cCCCCOCCCCCCCCOCCCONCCCCCCCOCCCCCNCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;s29;s19;s31;s32;s33;s34;s35;s36;s33s37;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₀N₂O₆
All Atoms:	79
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	13.089
Area:	845.762
Solvation:	-8.05505
Coulombic:	-71.3764

Bond Count [?]

All:	42
Single:	33
Double:	9
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	536.659
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.84
LogP (Chemaxon):	2.45

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