Chemical ID: 7014991

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
Chemical ID:
7014991
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
InChi [?]:
InChI=1/C26H32N2O4/c1-5-16-32-21-9-6-8-20(17-21)24(29)22-23(19-12-10-18(2)11-13-19)28(26(31)25(22)30)15-7-14-27(3)4/h6,8-13,17,23,30H,5,7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,30,31,2,7,27,8,6,21,23,20,24,28,26,3,10,22,19,9,5,13,18,11,14,15,29,17,12,32,16,4/E:(3,4)(10,11)(12,13)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCCCCCNCCO/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;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32N2O4
All Atoms:64
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.497
Area:716.233
Solvation:-5.40887
Coulombic:-56.3029
Bond Count [?]
All:34
Single:25
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:436.543
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.54
LogP (Chemaxon):0.45

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Descriptor Annotations

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