Chemical ID: 6612902

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(C)C)O
Chemical ID:
6612902
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(2-methyl-4-propoxy-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C29H38N2O4/c1-7-17-35-23-13-14-24(20(4)18-23)27(32)25-26(22-11-9-21(10-12-22)19(2)3)31(29(34)28(25)33)16-8-15-30(5)6/h9-14,18-19,26,33H,7-8,15-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,27,28,11,33,34,2,30,22,24,21,25,6,7,31,29,3,10,26,9,23,20,5,8,14,19,12,15,16,32,18,13,35,17,4/E:(2,3)(5,6)(9,10)(11,12)/rA:35cCCCOCCCCCCCCOCCCONCCCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O4
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.7972
Area:730.601
Solvation:-5.46785
Coulombic:-56.6718
Bond Count [?]
All:37
Single:28
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:478.623
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.95
LogP (Chemaxon):1.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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