methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate

C15H19NO4 — CID 162701408

IUPACmethyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)c(CC#N)c1OC
InChIInChI=1S/C15H19NO4/c1-4-5-10-20-13-7-6-12(15(17)19-3)11(8-9-16)14(13)18-2/h6-7H,4-5,8,10H2,1-3H3
InChIKeyKJGWUFPXZZVQKF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.73
Rot. Bonds7

About methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate

methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate (PubChem CID 162701408) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate
PubChem CID162701408
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)c(CC#N)c1OC
InChIInChI=1S/C15H19NO4/c1-4-5-10-20-13-7-6-12(15(17)19-3)11(8-9-16)14(13)18-2/h6-7H,4-5,8,10H2,1-3H3
InChIKeyKJGWUFPXZZVQKF-UHFFFAOYSA-N
XLogP2.73
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
CID 69042998
2-amino-4-butoxy-N-ethyl-3-methoxybenzamide
CID 162701414
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
3-butoxy-2-methoxybenzoic acid
CID 82161610
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 4-hexa-4,5-dienoxy-2-hydroxy-3-methoxybenzoate
CID 164678705
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049

Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate (CID 162701408) is methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate is CCCCOc1ccc(C(=O)OC)c(CC#N)c1OC.
What is the InChIKey of methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate?
The InChIKey is KJGWUFPXZZVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-5-10-20-13-7-6-12(15(17)19-3)11(8-9-16)14(13)18-2/h6-7H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate?
methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate has a molecular weight of 277.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate is sourced from PubChem (CID 162701408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).