Chemical ID: 7017716

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCN(CC)CC)O
Chemical ID:
7017716
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCN(CC)CC)O
InChi [?]:
InChI=1/C28H36N2O5/c1-4-7-18-35-23-11-8-10-21(19-23)26(32)24-25(20-12-14-22(31)15-13-20)30(28(34)27(24)33)17-9-16-29(5-2)6-3/h8,10-15,19,25,31,33H,4-7,9,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,34,2,31,33,3,8,28,9,7,21,25,22,24,29,27,4,11,20,10,23,6,14,19,12,15,16,30,18,26,13,35,17,5/E:(2,3)(5,6)(12,13)(14,15)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCCCO/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;s18;s27;s28;s29;s30;s31;s30;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O5
All Atoms:71
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:13.0532
Area:785.6
Solvation:-6.58675
Coulombic:-71.8196
Bond Count [?]
All:37
Single:28
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:480.596
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:5.11
LogP (Chemaxon):0.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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