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Chemical ID: 4130215

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3OC)CC=C

Chemical ID:

4130215

Name [?]:

[4-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3OC)CC=C

InChi [?]:

InChI=1/C28H27ClN2O6/c1-4-6-19-7-13-23(25(15-19)34-3)36-18-27(32)31-30-17-20-8-14-24(26(16-20)35-5-2)37-28(33)21-9-11-22(29)12-10-21/h4,7-17H,1,5-6,18H2,2-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:37,1,34,36,2,35,29,7,14,18,15,17,28,8,31,5,20,25,30,6,13,16,27,9,32,4,23,11,19,21,22,24,12,33,3,26,10/E:(9,10)(11,12)/rA:37nCCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s33;s30;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇ClN₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8279
Area:	825.533
Solvation:	-9.81047
Coulombic:	-62.0757

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	522.977
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.81
LogP (Chemaxon):	5.65

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