Chemical ID: 4859775

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
Chemical ID:
4859775
Name [?]:
4-(4-chlorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H31ClN2O5/c1-2-16-35-22-10-6-19(7-11-22)24-23(25(31)20-4-8-21(28)9-5-20)26(32)27(33)30(24)13-3-12-29-14-17-34-18-15-29/h4-11,24,32H,2-3,12-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,30,34,7,9,31,33,6,10,19,17,21,25,3,22,24,8,29,32,5,12,11,27,13,14,35,20,16,28,26,15,23,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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:C27H31ClN2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.3166
Area:773.133
Solvation:-7.01171
Coulombic:-64.2584
Bond Count [?]
All:38
Single:29
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:498.998
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.33
LogP (Chemaxon):0.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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