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Chemical ID: 4130110

CCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

Chemical ID:

4130110

Name [?]:

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methyleneaminocarbamoylmethyl]-4-propoxy-benzamide

SMILES [?]:

CCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C27H28ClN3O5/c1-3-14-35-23-11-7-21(8-12-23)27(33)29-17-26(32)31-30-16-20-6-13-24(25(15-20)34-2)36-18-19-4-9-22(28)10-5-19/h4-13,15-16H,3,14,17-18H2,1-2H3,(H,29,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,27,2,31,35,21,7,9,32,34,6,10,22,3,25,19,14,29,30,20,8,33,5,23,24,15,11,36,13,18,17,16,12,26,4,28/E:(4,5)(7,8)(9,10)(11,12)/rA:36nCCCOCCCCCCCONCCONNCCCCCCCOCOCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈ClN₃O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3753
Area:	817.203
Solvation:	-9.05479
Coulombic:	-63.2125

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	509.981
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.76
LogP (Chemaxon):	4.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value