Chemical ID: 6430898

CCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)C(C)C)C(=O)CC(C2)(C)C)C
Chemical ID:
6430898
Name [?]:
ethyl 4-(4-isopropylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)C(C)C)C(=O)CC(C2)(C)C)C
InChi [?]:
InChI=1/C24H31NO3/c1-7-28-23(27)20-15(4)25-18-12-24(5,6)13-19(26)22(18)21(20)17-10-8-16(9-11-17)14(2)3/h8-11,14,21,25H,7,12-13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,19,20,28,26,27,2,14,16,13,17,25,23,18,7,15,12,9,21,6,11,10,4,24,8,22,5,3/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCOCOCCNCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s10;d21;s21;s23;s9s24;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H31NO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.3399
Area:572.824
Solvation:-2.98066
Coulombic:-39.2109
Bond Count [?]
All:30
Single:23
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:381.508
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.14
LogP (Chemaxon):3.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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