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Chemical ID: 6627564

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)Cc3ccccc3

Chemical ID:

6627564

Name [?]:

[2-ethoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C24H21ClN2O4/c1-2-30-22-14-18(16-26-27-23(28)15-17-6-4-3-5-7-17)8-13-21(22)31-24(29)19-9-11-20(25)12-10-19/h3-14,16H,2,15H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,27,31,7,14,18,15,17,8,5,25,20,26,6,13,16,9,4,23,11,19,21,22,24,12,3,10/E:(4,5)(6,7)(9,10)(11,12)/rA:31nCCOCCCCCCOCOCCCCCCClCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5662
Area:	695.158
Solvation:	-5.81276
Coulombic:	-47.2762

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.887
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.0
LogP (Chemaxon):	5.2

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