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Chemical ID: 5844463

COc1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3

Chemical ID:

5844463

Name [?]:

[4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

SMILES [?]:

COc1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C25H22N2O4/c1-30-22-12-7-19(8-13-22)11-16-25(29)31-23-14-9-21(10-15-23)18-26-27-24(28)17-20-5-3-2-4-6-20/h2-16,18H,17H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,5,7,16,18,9,4,8,15,19,10,25,20,6,26,17,3,14,23,11,21,22,24,12,2,13/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:31nCOCCCCCCCCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.29137
Area:	614.142
Solvation:	-6.06219
Coulombic:	-46.1438

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:	5.49
LogP (Chemaxon):	4.93

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