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Chemical ID: 4136944

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)Cc3cccc4c3cccc4

Chemical ID:

4136944

Name [?]:

[2-methoxy-4-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C27H21ClN2O4/c1-33-25-15-18(13-14-24(25)34-27(32)22-11-4-5-12-23(22)28)17-29-30-26(31)16-20-9-6-8-19-7-2-3-10-21(19)20/h2-15,17H,16H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,33,32,14,15,27,34,28,26,31,13,16,6,7,4,24,19,5,29,25,30,12,17,8,3,22,10,18,20,21,23,11,2,9/rA:34nCOCCCCCCOCOCCCCCCClCNNCOCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4783
Area:	709.404
Solvation:	-6.25681
Coulombic:	-47.3445

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.919
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.84
LogP (Chemaxon):	5.86

Name Annotations

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

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