Chemical ID: 4126789

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)CC)CCN(CC)CC)O
Chemical ID:
4126789
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)CC)CCN(CC)CC)O
InChi [?]:
InChI=1/C30H40N2O4/c1-6-10-19-36-25-16-15-24(20-21(25)5)28(33)26-27(23-13-11-22(7-2)12-14-23)32(30(35)29(26)34)18-17-31(8-3)9-4/h11-16,20,27,34H,6-10,17-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,33,35,12,2,27,32,34,3,23,25,22,26,8,7,30,29,4,10,11,24,21,9,6,15,20,13,16,17,31,19,14,36,18,5/E:(3,4)(8,9)(11,12)(13,14)/rA:36cCCCCOCCCCCCCCOCCCONCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s19;s29;s30;s31;s32;s31;s34;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H40N2O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:14.9684
Area:807.401
Solvation:-5.21662
Coulombic:-57.3735
Bond Count [?]
All:38
Single:29
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:492.65
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.29
LogP (Chemaxon):2.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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