Chemical ID: 4880621

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OCC=C
Chemical ID:
4880621
Name [?]:
4-(4-allyloxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C28H34N2O5/c1-5-18-34-22-12-8-20(9-13-22)25-24(27(32)28(33)30(25)17-7-16-29(3)4)26(31)21-10-14-23(15-11-21)35-19-6-2/h6,8-15,25,32H,2,5,7,16-19H2,1,3-4H3
InChi Info:
AuxInfo=1/0/N:1,35,21,22,2,34,18,7,9,27,31,6,10,28,30,19,17,3,33,8,26,5,29,12,11,24,13,14,20,16,25,23,15,4,32/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.7499
Area:783.568
Solvation:-6.83933
Coulombic:-64.6047
Bond Count [?]
All:37
Single:27
Double:10
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:478.58
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.64
LogP (Chemaxon):0.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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