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Chemical ID: 6650287

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Cl)Oc3cccc4c3cccc4

Chemical ID:

6650287

Name [?]:

[4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Cl)Oc3cccc4c3cccc4

InChi [?]:

InChI=1/C27H21ClN2O4/c1-18(33-25-11-5-7-20-6-2-3-10-24(20)25)26(31)30-29-17-19-12-14-23(15-13-19)34-27(32)21-8-4-9-22(28)16-21/h2-18H,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,33,32,19,27,34,28,18,20,31,26,9,13,10,12,22,7,2,8,29,17,21,11,30,25,3,15,23,6,5,4,16,24,14/E:(12,13)(14,15)/rA:34cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.188
Area:	729.927
Solvation:	-6.06018
Coulombic:	-48.9855

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.919
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.59
LogP (Chemaxon):	6.3

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value