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Chemical ID: 6646772

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc(cc4)c5ccccc5

Chemical ID:

6646772

Name [?]:

[4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] naphthalene-1-carboxylate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C33H26N2O4/c1-23(38-28-20-16-26(17-21-28)25-8-3-2-4-9-25)32(36)35-34-22-24-14-18-29(19-15-24)39-33(37)31-13-7-11-27-10-5-6-12-30(27)31/h2-23H,1H3,(H,35,36)

InChi Info:

AuxInfo=1/1/N:1,37,36,38,25,24,19,35,39,26,20,23,18,9,13,30,32,10,12,29,33,7,2,8,34,31,21,28,11,22,17,3,15,6,5,4,16,27,14/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)/rA:39cCCCONNCCCCCCCOCOCCCCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s2;s27;s28;d29;s30;d31;d28s32;s31;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₂₆N₂O₄
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8057
Area:	799.28
Solvation:	-6.17627
Coulombic:	-50.8225

Bond Count [?]

All:	43
Single:	26
Double:	17
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.571
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	8.91
LogP (Chemaxon):	7.47

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