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Chemical ID: 6629169

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)C(C)C

Chemical ID:

6629169

Name [?]:

[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)C(C)C

InChi [?]:

InChI=1/C29H32N2O6/c1-5-16-35-24-13-9-23(10-14-24)29(33)37-26-15-6-21(17-27(26)34-4)18-30-31-28(32)19-36-25-11-7-22(8-12-25)20(2)3/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,36,37,21,2,16,31,33,7,9,30,34,6,10,15,3,18,22,27,35,17,32,8,5,29,14,19,25,11,23,24,26,12,20,4,28,13/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:37nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₂N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6967
Area:	814.915
Solvation:	-8.67616
Coulombic:	-61.5703

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	504.574
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.93
LogP (Chemaxon):	5.75

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

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Chemical Mix	Source	External ID	Descriptor	Value