Chemical ID: 7017740

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(CC)CC)O
Chemical ID:
7017740
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-isopropylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C31H42N2O4/c1-6-9-20-37-26-13-10-12-25(21-26)29(34)27-28(24-16-14-23(15-17-24)22(4)5)33(31(36)30(27)35)19-11-18-32(7-2)8-3/h10,12-17,21-22,28,35H,6-9,11,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,36,27,28,2,33,35,3,8,30,9,7,22,24,21,25,31,29,4,11,26,23,20,10,6,14,19,12,15,16,32,18,13,37,17,5/E:(2,3)(4,5)(7,8)(14,15)(16,17)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s33;s32;s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H42N2O4
All Atoms:79
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:15.3834
Area:835.605
Solvation:-5.50672
Coulombic:-57.474
Bond Count [?]
All:39
Single:30
Double:9
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:506.676
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.93
LogP (Chemaxon):2.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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