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Chemical ID: 6621443

c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Cl

Chemical ID:

6621443

Name [?]:

[4-[(4-benzyloxybenzoyl)aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Cl

InChi [?]:

InChI=1/C28H21ClN2O4/c29-26-9-5-4-8-25(26)28(33)35-24-14-10-20(11-15-24)18-30-31-27(32)22-12-16-23(17-13-22)34-19-21-6-2-1-3-7-21/h1-18H,19H2,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,31,32,3,5,30,33,21,25,11,13,22,24,10,14,19,7,20,4,12,9,23,29,34,15,27,35,18,17,16,28,8,26/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:35nCCCCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₁ClN₂O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0528
Area:	745.748
Solvation:	-5.59091
Coulombic:	-49.7962

Bond Count [?]

All:	38
Single:	23
Double:	15
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	484.93
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.74
LogP (Chemaxon):	6.51

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

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Chemical Mix	Source	External ID	Descriptor	Value