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Chemical ID: 5593921

Chemical ID:

5593921

Name [?]:

(ethyl-phenyl-carbamoyl)methyl naphthalene-1-carboxylate

SMILES [?]:

CCN(c1ccccc1)C(=O)COC(=O)c2cccc3c2cccc3

InChi [?]:

InChI=1/C21H19NO3/c1-2-22(17-11-4-3-5-12-17)20(23)15-25-21(24)19-14-8-10-16-9-6-7-13-18(16)19/h3-14H,2,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,7,6,8,24,23,18,25,19,5,9,22,17,12,20,4,21,16,10,14,3,11,15,13/E:(4,5)(11,12)/rA:25nCCNCCCCCCCOCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5629
Area:	551.291
Solvation:	-3.21939
Coulombic:	-39.1547

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	333.38
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.53
LogP (Chemaxon):	3.79

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