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Chemical ID: 7021127

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)CCNC(=O)c3ccccc3

Chemical ID:

7021127

Name [?]:

[4-(3-benzamidopropanoylaminoiminomethyl)-2-ethoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)CCNC(=O)c3ccccc3

InChi [?]:

InChI=1/C28H29N3O7/c1-4-37-25-16-19(18-30-31-26(32)14-15-29-27(33)20-8-6-5-7-9-20)10-12-23(25)38-28(34)21-11-13-22(35-2)24(17-21)36-3/h5-13,16-18H,4,14-15H2,1-3H3,(H,29,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,36,35,37,34,38,7,14,8,15,28,29,5,18,23,6,33,13,16,9,17,4,26,31,11,30,24,25,27,32,12,21,19,3,10/E:(6,7)(8,9)/rA:38nCCOCCCCCCOCOCCCCCCOCOCCNNCOCCNCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;s29;s30;d31;s31;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₇
All Atoms:	67
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6492
Area:	839.078
Solvation:	-10.3277
Coulombic:	-80.2869

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	15
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	519.546
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.46
LogP (Chemaxon):	3.16

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