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Chemical ID: 6627529

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3cc4ccccc4cc3O

Chemical ID:

6627529

Name [?]:

[2-ethoxy-4-[(3-hydroxy-2-naphthyl)carbonylaminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3cc4ccccc4cc3O

InChi [?]:

InChI=1/C27H21ClN2O5/c1-2-34-25-13-17(7-12-24(25)35-27(33)18-8-10-21(28)11-9-18)16-29-30-26(32)22-14-19-5-3-4-6-20(19)15-23(22)31/h3-16,31H,2H2,1H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,2,29,30,28,31,7,14,18,15,17,8,5,26,33,20,6,13,27,32,16,25,34,9,4,23,11,19,21,22,35,24,12,3,10/E:(8,9)(10,11)/rA:35nCCOCCCCCCOCOCCCCCCClCNNCOCCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;d26;s27;d28;s29;d30;s27s31;d32;d25s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6691
Area:	724.249
Solvation:	-6.43716
Coulombic:	-64.181

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.919
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	7.48
LogP (Chemaxon):	6.45

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

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

Chemical Mix	Source	External ID	Descriptor	Value