Chemical ID: 7015863

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(C)C
Chemical ID:
7015863
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C27H34N2O4/c1-6-28(7-2)15-16-29-24(20-13-11-19(12-14-20)18(3)4)23(26(31)27(29)32)25(30)21-9-8-10-22(17-21)33-5/h8-14,17-18,24,31H,6-7,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,32,33,24,2,4,19,18,20,27,29,26,30,6,7,22,31,28,25,17,21,10,9,15,11,12,3,8,16,14,13,23/E:(1,2)(3,4)(6,7)(11,12)(13,14)/rA:33cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s9;s25;d26;s27;d28;d25s29;s28;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34N2O4
All Atoms:67
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.5614
Area:723.714
Solvation:-5.53142
Coulombic:-56.5489
Bond Count [?]
All:35
Single:26
Double:9
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:450.57
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.22
LogP (Chemaxon):1.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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