Chemical ID: 6117359

CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)O
Chemical ID:
6117359
Name [?]:
1-(3-dibutylaminopropyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)O
InChi [?]:
InChI=1/C29H38N2O5/c1-4-6-16-30(17-7-5-2)18-9-19-31-26(22-10-8-11-23(32)20-22)25(28(34)29(31)35)27(33)21-12-14-24(36-3)15-13-21/h8,10-15,20,26,32,34H,4-7,9,16-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,29,2,8,3,7,32,11,31,33,23,27,24,26,4,6,10,12,35,22,30,34,25,15,14,20,16,17,5,13,36,21,19,18,28/E:(1,2)(4,5)(6,7)(12,13)(14,15)(16,17)/rA:36cCCCCNCCCCCCCNCCCCOOCOCCCCCCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s14;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.4917
Area:792.598
Solvation:-6.32326
Coulombic:-72.5908
Bond Count [?]
All:38
Single:29
Double:9
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:494.622
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:5.62
LogP (Chemaxon):1.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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