Chemical ID: 4379394

CCCCOc1ccc(cc1)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC
Chemical ID:
4379394
Name [?]:
diethyl 4-(4-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC
InChi [?]:
InChI=1/C23H31NO5/c1-6-9-14-29-18-12-10-17(11-13-18)21-19(22(25)27-7-2)15(4)24-16(5)20(21)23(26)28-8-3/h10-13,21,24H,6-9,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,29,23,24,2,21,28,3,8,10,7,11,4,16,14,9,6,17,13,12,18,25,15,19,26,20,27,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(15,16)(19,20)(22,23)(25,26)(27,28)/rA:29nCCCCOCCCCCCCCCNCCCOOCCCCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s12d16;s17;d18;s18;s20;s21;s16;s14;s13;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H31NO5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.9273
Area:621.872
Solvation:-3.61952
Coulombic:-58.0641
Bond Count [?]
All:30
Single:23
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:401.496
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.59
LogP (Chemaxon):1.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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