methyl 2-(5-cyano-2-methoxyphenyl)hexanoate

C15H19NO3 — CID 106951150

IUPACmethyl 2-(5-cyano-2-methoxyphenyl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc(C#N)ccc1OC
InChIInChI=1S/C15H19NO3/c1-4-5-6-12(15(17)19-3)13-9-11(10-16)7-8-14(13)18-2/h7-9,12H,4-6H2,1-3H3
InChIKeyNBZBCTVCJDNPDU-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-(5-cyano-2-methoxyphenyl)hexanoate

methyl 2-(5-cyano-2-methoxyphenyl)hexanoate (PubChem CID 106951150) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(5-cyano-2-methoxyphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2-methoxyphenyl)hexanoate
PubChem CID106951150
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(5-cyano-2-methoxyphenyl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc(C#N)ccc1OC
InChIInChI=1S/C15H19NO3/c1-4-5-6-12(15(17)19-3)13-9-11(10-16)7-8-14(13)18-2/h7-9,12H,4-6H2,1-3H3
InChIKeyNBZBCTVCJDNPDU-UHFFFAOYSA-N
XLogP3.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
methyl 2-(2-bromo-4-cyanoanilino)hexanoate
CID 114001969
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea
CID 134267308
2-(4-cyano-2-methoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 17441178
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2-methoxyphenyl)hexanoate?
The IUPAC name of methyl 2-(5-cyano-2-methoxyphenyl)hexanoate (CID 106951150) is methyl 2-(5-cyano-2-methoxyphenyl)hexanoate.
What is the SMILES notation for methyl 2-(5-cyano-2-methoxyphenyl)hexanoate?
The canonical SMILES for methyl 2-(5-cyano-2-methoxyphenyl)hexanoate is CCCCC(C(=O)OC)c1cc(C#N)ccc1OC.
What is the InChIKey of methyl 2-(5-cyano-2-methoxyphenyl)hexanoate?
The InChIKey is NBZBCTVCJDNPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-6-12(15(17)19-3)13-9-11(10-16)7-8-14(13)18-2/h7-9,12H,4-6H2,1-3H3.
What are the key properties of methyl 2-(5-cyano-2-methoxyphenyl)hexanoate?
methyl 2-(5-cyano-2-methoxyphenyl)hexanoate has a molecular weight of 261.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2-methoxyphenyl)hexanoate is sourced from PubChem (CID 106951150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).