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Chemical ID: 4213850

Chemical ID:

4213850

Name [?]:

2-ethoxyethyl 4-(3-chlorophenyl)-2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate

SMILES [?]:

CCOCCOC(=O)C1=C(NC(=O)CC1c2cccc(c2)Cl)C

InChi [?]:

InChI=1/C17H20ClNO4/c1-3-22-7-8-23-17(21)16-11(2)19-15(20)10-14(16)12-5-4-6-13(18)9-12/h4-6,9,14H,3,7-8,10H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,2,18,17,19,4,5,21,14,10,16,20,15,12,9,7,22,11,13,8,3,6/rA:23cCCOCCOCOCCNCOCCCCCCCCClC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;s11;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀ClNO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.71097
Area:	524.415
Solvation:	-4.39941
Coulombic:	-47.1058

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	337.798
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.03
LogP (Chemaxon):	1.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value