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Chemical ID: 6647308

CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccccc3)Oc4ccc(cc4)Cl

Chemical ID:

6647308

Name [?]:

[1-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-naphthyl] benzoate

SMILES [?]:

CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccccc3)Oc4ccc(cc4)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,24,23,25,12,11,13,22,26,10,15,30,32,29,33,16,7,2,14,21,31,28,9,8,17,3,19,34,6,5,4,20,27,18/E:(3,4)(8,9)(12,13)(14,15)/rA:34cCCCONNCCCCCCCCCCCOCOCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s2;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.6972
Area:	694.011
Solvation:	-5.65308
Coulombic:	-49.342

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

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value