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Chemical ID: 6624870

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccccc3

Chemical ID:

6624870

Name [?]:

[4-(benzamidoiminomethyl)-2-methoxy-phenyl] 4-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccccc3

InChi [?]:

InChI=1/C22H17ClN2O4/c1-28-20-13-15(14-24-25-21(26)16-5-3-2-4-6-16)7-12-19(20)29-22(27)17-8-10-18(23)11-9-17/h2-14H,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,6,13,17,14,16,7,4,19,5,24,12,15,8,3,22,10,18,20,21,23,11,2,9/E:(3,4)(5,6)(8,9)(10,11)/rA:29nCOCCCCCCOCOCCCCCCClCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.824
Area:	633.761
Solvation:	-5.02003
Coulombic:	-49.1525

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.834
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.76
LogP (Chemaxon):	4.74

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value