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Chemical ID: 4692729

Chemical ID:

4692729

Name [?]:

methyl 3-(3-cyclopentoxy-4-methoxy-phenyl)-4-nitrido-butanoate

SMILES [?]:

COc1ccc(cc1OC2CCCC2)C(CC(=O)OC)C#N

InChi [?]:

InChI=1/C17H21NO4/c1-20-15-8-7-12(13(11-18)10-17(19)21-2)9-16(15)22-14-5-3-4-6-14/h7-9,13-14H,3-6,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,12,13,11,14,5,4,7,16,21,6,15,10,3,8,17,22,18,2,19,9/E:(3,4)(5,6)/rA:22cCOCCCCCCOCCCCCCCCOOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s10s13;s6;s15;s16;d17;s17;s19;s15;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	6.96741
Area:	526.6
Solvation:	-6.19758
Coulombic:	-33.9947

Bond Count [?]

All:	23
Single:	18
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.353
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.03
LogP (Chemaxon):	2.46

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