ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6608679

CCc1ccc(cc1)NC(=O)C(C)OC(=O)c2cc3ccccc3cc2O

Chemical ID:

6608679

Name [?]:

1-[(4-ethylphenyl)carbamoyl]ethyl 3-hydroxynaphthalene-2-carboxylate

SMILES [?]:

CCc1ccc(cc1)NC(=O)C(C)OC(=O)c2cc3ccccc3cc2O

InChi [?]:

InChI=1/C22H21NO4/c1-3-15-8-10-18(11-9-15)23-21(25)14(2)27-22(26)19-12-16-6-4-5-7-17(16)13-20(19)24/h4-14,24H,3H2,1-2H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,13,2,21,22,20,23,4,8,5,7,18,25,12,3,19,24,6,17,26,10,15,9,27,11,16,14/E:(8,9)(10,11)/rA:27cCCCCCCCCNCOCCOCOCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s15;s17;d18;s19;d20;s21;d22;s19s23;d24;d17s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7456
Area:	593.384
Solvation:	-4.08901
Coulombic:	-58.5999

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	363.406
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.97
LogP (Chemaxon):	5.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value