Chemical ID: 7034166

CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCCC
Chemical ID:
7034166
Name [?]:
3-hydroxy-5-(3-pentoxyphenyl)-4-(4-propoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCCC
InChi [?]:
InChI=1/C31H34N2O5/c1-3-5-6-18-38-26-11-7-10-24(19-26)28-27(29(34)23-12-14-25(15-13-23)37-17-4-2)30(35)31(36)33(28)21-22-9-8-16-32-20-22/h7-16,19-20,28,35H,3-6,17-18,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,2,37,3,4,9,22,21,10,8,30,34,31,33,23,36,5,12,25,19,20,29,11,32,7,14,13,27,15,16,24,18,28,26,17,35,6/E:(12,13)(14,15)/rA:38cCCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34N2O5
All Atoms:72
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:13.6471
Area:817.288
Solvation:-6.78509
Coulombic:-64.0501
Bond Count [?]
All:41
Single:29
Double:12
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:514.612
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.19
LogP (Chemaxon):4.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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