1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate

C14H17NO4 — CID 16501215

IUPAC1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OC(C)C#N)ccc1OC(C)C
InChIInChI=1S/C14H17NO4/c1-9(2)18-12-6-5-11(7-13(12)17-4)14(16)19-10(3)8-15/h5-7,9-10H,1-4H3
InChIKeyILKTZMLYKHMGHZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.55
Rot. Bonds5

About 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate

1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501215) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501215
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OC(C)C#N)ccc1OC(C)C
InChIInChI=1S/C14H17NO4/c1-9(2)18-12-6-5-11(7-13(12)17-4)14(16)19-10(3)8-15/h5-7,9-10H,1-4H3
InChIKeyILKTZMLYKHMGHZ-UHFFFAOYSA-N
XLogP2.55
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7277925
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879
propan-2-yl 3-ethoxy-4-propan-2-yloxybenzoate
CID 82186234
2-ethoxyethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 78788742
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501246
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate (CID 16501215) is 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OC(C)C#N)ccc1OC(C)C.
What is the InChIKey of 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is ILKTZMLYKHMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(2)18-12-6-5-11(7-13(12)17-4)14(16)19-10(3)8-15/h5-7,9-10H,1-4H3.
What are the key properties of 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate?
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 263.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).