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Chemical ID: 4136642

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(=O)Nc3ccc(cc3)CC

Chemical ID:

4136642

Name [?]:

[4-[[(4-ethylphenyl)carbamoylformyl]aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(=O)Nc3ccc(cc3)CC

InChi [?]:

InChI=1/C28H29N3O5/c1-3-5-18-35-24-16-10-22(11-17-24)28(34)36-25-14-8-21(9-15-25)19-29-31-27(33)26(32)30-23-12-6-20(4-2)7-13-23/h6-17,19H,3-5,18H2,1-2H3,(H,30,32)(H,31,33)

InChi Info:

AuxInfo=1/1/N:1,36,2,35,3,31,33,17,19,8,10,30,34,16,20,7,11,4,21,32,18,9,29,6,15,26,24,12,22,28,23,27,25,13,5,14/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36nCCCCOCCCCCCCOOCCCCCCCNNCOCONCCCCCCCC/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;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0599
Area:	795.973
Solvation:	-4.83946
Coulombic:	-73.245

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	487.547
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	6.69
LogP (Chemaxon):	6.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value