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Chemical ID: 6626777

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C3CCCCC3

Chemical ID:

6626777

Name [?]:

[4-(cyclohexylcarbonylaminoiminomethyl)-2-methoxy-phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C3CCCCC3

InChi [?]:

InChI=1/C23H26N2O5/c1-28-19-11-9-18(10-12-19)23(27)30-20-13-8-16(14-21(20)29-2)15-24-25-22(26)17-6-4-3-5-7-17/h8-15,17H,3-7H2,1-2H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,19,28,27,29,26,30,14,5,7,4,8,13,16,20,15,25,6,3,12,17,23,9,21,22,24,10,2,18,11/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.96853
Area:	655.923
Solvation:	-6.42955
Coulombic:	-53.2094

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.463
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.25
LogP (Chemaxon):	4.11

Name Annotations

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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