methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate

C13H14ClNO4 — CID 117053298

IUPACmethyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(OC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C13H14ClNO4/c1-13(2,7-15)19-11-9(14)5-8(12(16)18-4)6-10(11)17-3/h5-6H,1-4H3
InChIKeyOORDHELTJJNAGE-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.82
Rot. Bonds4

About methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate

methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate (PubChem CID 117053298) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate
PubChem CID117053298
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namemethyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(OC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C13H14ClNO4/c1-13(2,7-15)19-11-9(14)5-8(12(16)18-4)6-10(11)17-3/h5-6H,1-4H3
InChIKeyOORDHELTJJNAGE-UHFFFAOYSA-N
XLogP2.82
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
methyl 4-(2-aminocyclopentyl)oxy-3-chloro-5-methoxybenzoate
CID 117053281
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate?
The IUPAC name of methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate (CID 117053298) is methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate is COC(=O)c1cc(Cl)c(OC(C)(C)C#N)c(OC)c1.
What is the InChIKey of methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate?
The InChIKey is OORDHELTJJNAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2,7-15)19-11-9(14)5-8(12(16)18-4)6-10(11)17-3/h5-6H,1-4H3.
What are the key properties of methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate?
methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate has a molecular weight of 283.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate is sourced from PubChem (CID 117053298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).