Chemical ID: 7035034

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCc4ccccc4
Chemical ID:
7035034
Name [?]:
5-(3-benzyloxyphenyl)-4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C30H31ClN2O4/c1-3-32(4-2)17-18-33-27(23-11-8-12-25(19-23)37-20-21-9-6-5-7-10-21)26(29(35)30(33)36)28(34)22-13-15-24(31)16-14-22/h5-16,19,27,35H,3-4,17-18,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,35,34,36,26,33,37,25,27,18,22,19,21,6,7,29,31,32,17,24,20,28,10,9,15,11,12,23,3,8,16,14,13,30/E:(1,2)(3,4)(6,7)(9,10)(13,14)(15,16)/rA:37cCCNCCCCNCCCCOOCOCCCCCCClCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H31ClN2O4
All Atoms:68
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:14.452
Area:806.552
Solvation:-5.71185
Coulombic:-58.5354
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:519.031
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.14
LogP (Chemaxon):2.32

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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