Chemical ID: 6632882

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc4ccccc4cc3O
Chemical ID:
6632882
Name [?]:
[4-[(3-hydroxy-2-naphthyl)carbonylaminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc4ccccc4cc3O
InChi [?]:
InChI=1/C29H26N2O5/c1-2-3-16-35-24-14-10-21(11-15-24)29(34)36-25-12-8-20(9-13-25)19-30-31-28(33)26-17-22-6-4-5-7-23(22)18-27(26)32/h4-15,17-19,32H,2-3,16H2,1H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,2,3,30,31,29,32,17,19,8,10,16,20,7,11,4,27,34,21,18,9,28,33,6,15,26,35,24,12,22,23,36,25,13,5,14/E:(8,9)(10,11)(12,13)(14,15)/rA:36nCCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;d27;s28;d29;s30;d31;s28s32;d33;d26s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H26N2O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.4965
Area:758.975
Solvation:-6.47784
Coulombic:-64.027
Bond Count [?]
All:39
Single:25
Double:14
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:482.527
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:8.05
LogP (Chemaxon):6.8

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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