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Chemical ID: 6646906

Cc1ccc(cc1C)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4

Chemical ID:

6646906

Name [?]:

[1-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,32,31,33,20,19,21,30,34,18,3,23,4,24,6,15,10,2,7,22,29,5,17,16,25,11,27,14,13,12,28,9,26/E:(4,5)(9,10)/rA:34nCCCCCCCCOCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;d16s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.3786
Area:	693.5
Solvation:	-5.95885
Coulombic:	-48.2304

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.501
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.32
LogP (Chemaxon):	6.18

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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