Chemical ID: 7186550

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)OCC)O)C(=O)C(=O)N2Cc4cccnc4
Chemical ID:
7186550
Name [?]:
4-[(4-ethoxyphenyl)-hydroxy-methylene]-5-(3-propoxyphenyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)OCC)O)C(=O)C(=O)N2Cc4cccnc4
InChi [?]:
InChI=1/C28H28N2O5/c1-3-15-35-23-9-5-8-21(16-23)25-24(26(31)20-10-12-22(13-11-20)34-4-2)27(32)28(33)30(25)18-19-7-6-14-29-17-19/h5-14,16-17,25,31H,3-4,15,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,7,32,31,8,6,15,19,16,18,33,3,10,35,29,30,14,9,17,5,12,11,13,24,26,34,28,23,25,27,20,4/E:(10,11)(12,13)/rA:35cCCCOCCCCCCCCCCCCCCCOCCOCOCONCCCCCNC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s13;s12;d24;s24;d26;s11s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28N2O5
All Atoms:63
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.70835
Area:656.594
Solvation:-6.70649
Coulombic:-63.6309
Bond Count [?]
All:38
Single:26
Double:12
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:472.532
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.05
LogP (Chemaxon):2.52

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Descriptor Annotations

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