Chemical ID: 7035756

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F
Chemical ID:
7035756
Name [?]:
1-(3-dimethylaminopropyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C29H37FN2O5/c1-6-36-24-18-21(10-13-23(24)37-17-14-19(2)3)26-25(27(33)20-8-11-22(30)12-9-20)28(34)29(35)32(26)16-7-15-31(4)5/h8-13,18-19,26,34H,6-7,14-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,15,26,27,2,23,32,36,7,33,35,8,12,24,22,11,5,13,31,6,34,9,4,17,16,29,18,19,37,25,21,30,28,20,3,10/E:(2,3)(4,5)(8,9)(11,12)/rA:37cCCOCCCCCCOCCCCCCCCCONCCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s25;s25;s18;s17;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H37FN2O5
All Atoms:74
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.6099
Area:803.207
Solvation:-8.47031
Coulombic:-66.0978
Bond Count [?]
All:39
Single:30
Double:9
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:512.613
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.41
LogP (Chemaxon):0.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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