Chemical ID: 4858564

C=CCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
Chemical ID:
4858564
Name [?]:
5-(3-allyloxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H29ClN2O5/c1-2-15-35-22-6-3-5-20(18-22)24-23(25(31)19-7-9-21(28)10-8-19)26(32)27(33)30(24)12-4-11-29-13-16-34-17-14-29/h2-3,5-10,18,24,32H,1,4,11-17H2
InChi Info:
AuxInfo=1/0/N:1,2,7,18,8,6,30,34,31,33,19,17,21,25,3,22,24,10,29,9,32,5,12,11,27,13,14,35,20,16,28,26,15,23,4/E:(7,8)(9,10)(13,14)(16,17)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29ClN2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.3702
Area:769.317
Solvation:-6.86276
Coulombic:-65.7
Bond Count [?]
All:38
Single:28
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:496.982
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.16
LogP (Chemaxon):0.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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