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Chemical ID: 6647269
Chemical ID:
6647269
Name [?]:
[4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C31H30N2O5/c1-3-4-20-36-26-18-14-25(15-19-26)31(35)38-27-16-12-23(13-17-27)21-32-33-30(34)22(2)37-29-11-7-9-24-8-5-6-10-28(24)29/h5-19,21-22H,3-4,20H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,27,2,3,37,36,31,38,32,35,30,17,19,8,10,16,20,7,11,4,21,26,18,33,9,6,15,34,29,24,12,22,23,25,13,5,28,14/E:(12,13)(14,15)(16,17)(18,19)/rA:38cCCCCOCCCCCCCOOCCCCCCCNNCOCCOCCCCCCCCCC/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;s26;s28;s29;d30;s31;d32;d29s33;s34;d35;s36;s33d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H30N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8941 |
Area: | 804.225 |
Solvation: | -7.21157 |
Coulombic: | -56.2875 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 8.23 |
LogP (Chemaxon): | 6.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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