ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4136428

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)Cc3cccc4c3cccc4

Chemical ID:

4136428

Name [?]:

[2-ethoxy-4-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C28H24N2O4/c1-2-33-26-17-20(15-16-25(26)34-28(32)22-10-4-3-5-11-22)19-29-30-27(31)18-23-13-8-12-21-9-6-7-14-24(21)23/h3-17,19H,2,18H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,33,32,27,34,14,18,28,26,31,7,8,5,24,19,6,29,13,25,30,9,4,22,11,20,21,23,12,3,10/E:(4,5)(10,11)/rA:34nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7778
Area:	713.082
Solvation:	-6.04923
Coulombic:	-47.9463

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.501
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.64
LogP (Chemaxon):	5.68

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