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Chemical ID: 6629568

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3CC=C

Chemical ID:

6629568

Name [?]:

[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3CC=C

InChi [?]:

InChI=1/C30H32N2O6/c1-4-9-23-10-7-8-11-26(23)37-21-29(33)32-31-20-22-12-17-27(28(19-22)35-6-3)38-30(34)24-13-15-25(16-14-24)36-18-5-2/h4,7-8,10-17,19-20H,1,5-6,9,18,21H2,2-3H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:38,1,22,37,2,21,33,32,36,34,31,16,7,9,6,10,15,3,18,23,28,17,35,8,5,30,14,19,26,11,24,25,27,12,20,4,29,13/E:(13,14)(15,16)/rA:38nCCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s36;d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3416
Area:	838.551
Solvation:	-8.6222
Coulombic:	-63.1845

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	16
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	516.585
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	7.03
LogP (Chemaxon):	5.94

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