Chemical ID: 7180988

CCCOC(=O)C1=C(NC2=CCCC(=O)C2C1c3ccc(cc3)C)C
Chemical ID:
7180988
Name [?]:
propyl 2-methyl-5-oxo-4-(p-tolyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILES [?]:
CCCOC(=O)C1=C(NC2=CCCC(=O)C2C1c3ccc(cc3)C)C
InChi [?]:
InChI=1/C21H25NO3/c1-4-12-25-21(24)18-14(3)22-16-6-5-7-17(23)20(16)19(18)15-10-8-13(2)9-11-15/h6,8-11,19-20,22H,4-5,7,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,12,11,13,20,22,19,23,3,21,8,18,10,14,7,17,16,5,9,15,6,4/E:(8,9)(10,11)/rA:25cCCCOCOCCNCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;d10;s11;s12;s13;d14;s10s14;s7s16;s17;s18;d19;s20;d21;d18s22;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25NO3
All Atoms:50
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:10.2534
Area:531.501
Solvation:-3.03412
Coulombic:-38.4073
Bond Count [?]
All:27
Single:20
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:339.428
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.04
LogP (Chemaxon):2.37

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Descriptor Annotations

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