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Chemical ID: 6631256

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)C(C)C

Chemical ID:

6631256

Name [?]:

[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)C(C)C

InChi [?]:

InChI=1/C29H32N2O5/c1-4-5-18-34-25-16-10-24(11-17-25)29(33)36-27-12-6-22(7-13-27)19-30-31-28(32)20-35-26-14-8-23(9-15-26)21(2)3/h6-17,19,21H,4-5,18,20H2,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,35,36,2,3,17,19,30,32,8,10,16,20,29,33,7,11,4,21,26,34,18,31,9,6,28,15,24,12,22,23,25,13,5,27,14/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36nCCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₂N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8983
Area:	814.5
Solvation:	-7.46419
Coulombic:	-54.8022

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	488.575
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.85
LogP (Chemaxon):	6.39

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