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Chemical ID: 4130822

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)CNC(=O)c3cccc4c3cccc4

Chemical ID:

4130822

Name [?]:

[2-ethoxy-4-[[2-(1-naphthylcarbonylamino)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)CNC(=O)c3cccc4c3cccc4

InChi [?]:

InChI=1/C30H27N3O6/c1-3-38-27-17-20(11-16-26(27)39-30(36)22-12-14-23(37-2)15-13-22)18-32-33-28(34)19-31-29(35)25-10-6-8-21-7-4-5-9-24(21)25/h4-18H,3,19H2,1-2H3,(H,31,35)(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,20,2,38,37,32,39,33,36,31,7,14,18,15,17,8,5,21,26,6,34,13,16,35,30,9,4,24,28,11,27,22,23,25,29,12,19,3,10/E:(12,13)(14,15)/rA:39nCCOCCCCCCOCOCCCCCCOCCNNCOCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s6;w21;s22;s23;d24;s24;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s35;d36;s37;s34d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₇N₃O₆
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7961
Area:	810.214
Solvation:	-7.45929
Coulombic:	-76.6987

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	525.552
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.92
LogP (Chemaxon):	4.24

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