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Chemical ID: 6557946
Chemical ID:
6557946
Name [?]:
[4-(isopropyl-phenyl-amino)phenyl]carbamoylmethyl 4-isopropylbenzoate
SMILES [?]:
CC(C)c1ccc(cc1)C(=O)OCC(=O)Nc2ccc(cc2)N(c3ccccc3)C(C)C
InChi [?]:
InChI=1/C27H30N2O3/c1-19(2)21-10-12-22(13-11-21)27(31)32-18-26(30)28-23-14-16-25(17-15-23)29(20(3)4)24-8-6-5-7-9-24/h5-17,19-20H,18H2,1-4H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,3,31,32,27,26,28,25,29,5,9,6,8,18,22,19,21,13,2,30,4,7,17,24,20,14,10,16,23,15,11,12/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCCCCCCCOOCCONCCCCCCNCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;d25;s26;d27;d24s28;s23;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0538 |
Area: | 706.152 |
Solvation: | -3.59998 |
Coulombic: | -49.6004 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.76 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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