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Chemical ID: 6649915

CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

Chemical ID:

6649915

Name [?]:

[4-[(4-butoxybenzoyl)aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C26H26N2O4/c1-3-4-17-31-23-15-11-21(12-16-23)25(29)28-27-18-20-7-13-24(14-8-20)32-26(30)22-9-5-19(2)6-10-22/h5-16,18H,3-4,17H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,3,28,30,18,22,27,31,8,10,19,21,7,11,4,16,29,17,9,26,6,20,12,24,15,14,13,25,5,23/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9494
Area:	713.955
Solvation:	-4.89951
Coulombic:	-49.0036

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.496
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.2
LogP (Chemaxon):	5.89

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