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Chemical ID: 6629301

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3ccc(cc3)Cl

Chemical ID:

6629301

Name [?]:

[4-[[2-(4-chlorobenzoyl)aminoacetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C27H26ClN3O6/c1-3-14-36-22-11-7-20(8-12-22)27(34)37-23-13-4-18(15-24(23)35-2)16-30-31-25(32)17-29-26(33)19-5-9-21(28)10-6-19/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,21,2,16,32,36,7,9,33,35,6,10,15,3,18,22,27,17,31,8,34,5,14,19,25,29,11,37,28,23,24,26,30,12,20,4,13/E:(5,6)(7,8)(9,10)(11,12)/rA:37nCCCOCCCCCCCOOCCCCCCOCCNNCOCNCOCCCCCCCl/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;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆ClN₃O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1742
Area:	822.092
Solvation:	-7.3781
Coulombic:	-76.2281

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	523.965
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.63
LogP (Chemaxon):	4.22

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