ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6898615

Chemical ID:

6898615

Name [?]:

1-[(2-ethoxyphenyl)carbamoyl]ethyl 3-methoxybenzoate

SMILES [?]:

CCOc1ccccc1NC(=O)C(C)OC(=O)c2cccc(c2)OC

InChi [?]:

InChI=1/C19H21NO5/c1-4-24-17-11-6-5-10-16(17)20-18(21)13(2)25-19(22)14-8-7-9-15(12-14)23-3/h5-13H,4H2,1-3H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,14,25,2,7,6,20,19,21,8,5,23,13,18,22,9,4,11,16,10,12,17,24,3,15/rA:25cCCOCCCCCCNCOCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₅
All Atoms:	46
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	9.51361
Area:	578.836
Solvation:	-4.95729
Coulombic:	-57.0031

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	343.374
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.47
LogP (Chemaxon):	3.05

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