Chemical ID: 7017677

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(CC)CC)O
Chemical ID:
7017677
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C31H42N2O4/c1-7-20-37-25-13-10-12-23(21-25)28(34)26-27(22-14-16-24(17-15-22)31(4,5)6)33(30(36)29(26)35)19-11-18-32(8-2)9-3/h10,12-17,21,27,35H,7-9,11,18-20H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,34,36,26,27,28,2,33,35,7,30,8,6,20,24,21,23,31,29,3,10,19,9,22,5,13,18,11,14,15,25,32,17,12,37,16,4/E:(2,3)(4,5,6)(8,9)(14,15)(16,17)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s17;s29;s30;s31;s32;s33;s32;s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H42N2O4
All Atoms:79
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:15.1279
Area:824.213
Solvation:-5.47741
Coulombic:-57.3824
Bond Count [?]
All:39
Single:30
Double:9
Rotors:13
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:506.676
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.77
LogP (Chemaxon):2.21

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Descriptor Annotations

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