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Chemical ID: 6652103

c1ccc(cc1)COc2ccccc2C(=O)NN=Cc3ccc(cc3)OC(=O)c4cccc(c4)Cl

Chemical ID:

6652103

Name [?]:

[4-[(2-benzyloxybenzoyl)aminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

c1ccc(cc1)COc2ccccc2C(=O)NN=Cc3ccc(cc3)OC(=O)c4cccc(c4)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,6,12,11,31,3,5,30,32,13,10,21,25,22,24,34,19,7,20,4,29,33,23,14,9,15,27,35,18,17,16,28,8,26/E:(2,3)(7,8)(13,14)(15,16)/rA:35nCCCCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.4555
Area:	752.081
Solvation:	-6.34653
Coulombic:	-48.9817

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

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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