ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate

C15H23NO4 — CID 144796187

IUPACethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
SMILESCC.CC.COC(=O)c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C11H11NO4.2C2H6/c1-14-10-7-8(11(13)15-2)3-4-9(10)16-6-5-12;2*1-2/h3-4,7H,6H2,1-2H3;2*1-2H3
InChIKeyNTBWMGIEBDHWCG-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.44
Rot. Bonds4

About ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate

ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate (PubChem CID 144796187) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
PubChem CID144796187
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
SMILESCC.CC.COC(=O)c1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C11H11NO4.2C2H6/c1-14-10-7-8(11(13)15-2)3-4-9(10)16-6-5-12;2*1-2/h3-4,7H,6H2,1-2H3;2*1-2H3
InChIKeyNTBWMGIEBDHWCG-UHFFFAOYSA-N
XLogP3.44
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate?
The IUPAC name of ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate (CID 144796187) is ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate.
What is the SMILES notation for ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate?
The canonical SMILES for ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate is CC.CC.COC(=O)c1ccc(OCC#N)c(OC)c1.
What is the InChIKey of ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate?
The InChIKey is NTBWMGIEBDHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4.2C2H6/c1-14-10-7-8(11(13)15-2)3-4-9(10)16-6-5-12;2*1-2/h3-4,7H,6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate?
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate has a molecular weight of 281.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate is sourced from PubChem (CID 144796187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).