Chemical ID: 4900326

CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCOC)O
Chemical ID:
4900326
Name [?]:
4-(4-butoxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCOC)O
InChi [?]:
InChI=1/C25H29NO7/c1-4-5-13-33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(15-17)32-3)26(12-14-31-2)25(30)24(21)29/h6-11,15,22,27,29H,4-5,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,27,2,3,8,10,21,7,11,22,29,4,30,25,9,20,6,23,24,14,19,12,15,16,18,28,13,33,17,31,26,5/E:(6,7)(9,10)/rA:33cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s18;s29;s30;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29NO7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:9.22054
Area:702.524
Solvation:-8.34257
Coulombic:-81.5145
Bond Count [?]
All:35
Single:26
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:455.5
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.78
LogP (Chemaxon):2.48

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Descriptor Annotations

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