ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6629624

CCOc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc4ccc(cc4OC)CC=C

Chemical ID:

6629624

Name [?]:

[1-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]-2-naphthyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc4ccc(cc4OC)CC=C

InChi [?]:

InChI=1/C32H30N2O6/c1-4-8-22-11-17-29(30(19-22)37-3)39-21-31(35)34-33-20-27-26-10-7-6-9-23(26)14-18-28(27)40-32(36)24-12-15-25(16-13-24)38-5-2/h4,6-7,9-20H,1,5,8,21H2,2-3H3,(H,34,35)

InChi Info:

AuxInfo=1/1/N:40,1,37,39,2,18,19,38,17,20,32,6,8,15,5,9,31,14,34,23,28,33,16,7,4,21,22,13,30,35,26,10,24,25,27,11,36,3,29,12/E:(12,13)(15,16)/rA:40nCCOCCCCCCCOOCCCCCCCCCCCNNCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s22;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s36;s33;s38;d39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₀N₂O₆
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7578
Area:	819.76
Solvation:	-9.73625
Coulombic:	-62.2227

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	538.59
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	7.72
LogP (Chemaxon):	6.13

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