Chemical ID: 7035985

CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
Chemical ID:
7035985
Name [?]:
3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H30N2O5/c1-19(2)13-16-36-24-6-4-5-22(17-24)26-25(27(32)21-7-9-23(35-3)10-8-21)28(33)29(34)31(26)18-20-11-14-30-15-12-20/h4-12,14-15,17,19,26,33H,13,16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,36,9,10,8,30,34,31,33,21,25,4,22,24,5,12,19,2,20,29,11,32,7,14,13,27,15,16,23,18,28,26,17,35,6/E:(1,2)(7,8)(9,10)(11,12)(14,15)/rA:36cCCCCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;s2;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O5
All Atoms:66
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.8715
Area:752.196
Solvation:-6.93338
Coulombic:-63.1169
Bond Count [?]
All:39
Single:27
Double:12
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:486.559
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.34
LogP (Chemaxon):3.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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