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Chemical ID: 6850462

Chemical ID:

6850462

Name [?]:

ethyl 2-[4-(2,3-dimethylphenoxy)butanoylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccccc1NC(=O)CCCOc2cccc(c2C)C

InChi [?]:

InChI=1/C21H25NO4/c1-4-25-21(24)17-10-5-6-11-18(17)22-20(23)13-8-14-26-19-12-7-9-15(2)16(19)3/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,26,25,2,8,9,21,16,22,7,10,20,15,17,23,24,6,11,19,13,4,12,14,5,3,18/rA:26nCCOCOCCCCCCNCOCCCOCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅NO₄
All Atoms:	51
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2019
Area:	608.525
Solvation:	-4.01126
Coulombic:	-48.3763

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	355.428
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.64
LogP (Chemaxon):	4.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value