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Chemical ID: 4129373

CCOc1ccc(cc1)NC(=O)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)C=Cc3ccccc3

Chemical ID:

4129373

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C27H25N3O6/c1-3-35-22-13-11-21(12-14-22)29-26(32)27(33)30-28-18-20-9-15-23(24(17-20)34-2)36-25(31)16-10-19-7-5-4-6-8-19/h4-18H,3H2,1-2H3,(H,29,32)(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,25,2,34,33,35,32,36,19,30,6,8,5,9,20,29,23,17,31,18,7,4,21,22,27,11,13,16,10,15,28,12,14,24,3,26/E:(5,6)(7,8)(11,12)(13,14)/rA:36nCCOCCCCCCNCOCONNCCCCCCCOCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;d27;s27;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7901
Area:	757.933
Solvation:	-7.15822
Coulombic:	-78.1652

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	13
Chiral:	2
Rigid Segments:	10

Chemical Properties

Molecular Weight:	487.504
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.78
LogP (Chemaxon):	4.64

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