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Chemical ID: 6650406

COC(c1ccccc1)C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3

Chemical ID:

6650406

Name [?]:

[4-[(2-methoxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 3-phenylprop-2-enoate

SMILES [?]:

COC(c1ccccc1)C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C25H22N2O4/c1-30-24(21-10-6-3-7-11-21)25(29)27-26-18-20-12-15-22(16-13-20)31-23(28)17-14-19-8-4-2-5-9-19/h2-18,24H,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,29,7,28,30,6,8,27,31,5,9,16,20,25,17,19,24,14,26,15,4,18,22,3,10,13,12,23,11,2,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:31cCOCCCCCCCCONNCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.88912
Area:	656.669
Solvation:	-6.52761
Coulombic:	-48.9108

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	414.453
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.11
LogP (Chemaxon):	5.03

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