3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile

C15H19NO3 — CID 65407838

IUPAC3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESCOCCOCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-17-8-9-18-7-6-15(11-16)10-13-4-2-3-5-14(13)19-12-15/h2-5H,6-10,12H2,1H3
InChIKeyXBCGVQXXHKXZHJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.18
Rot. Bonds6

About 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile

3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 65407838) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID65407838
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
SMILESCOCCOCCC1(C#N)COc2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-17-8-9-18-7-6-15(11-16)10-13-4-2-3-5-14(13)19-12-15/h2-5H,6-10,12H2,1H3
InChIKeyXBCGVQXXHKXZHJ-UHFFFAOYSA-N
XLogP2.18
TPSA51.48 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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile (CID 65407838) is 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile is COCCOCCC1(C#N)COc2ccccc2C1.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is XBCGVQXXHKXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-17-8-9-18-7-6-15(11-16)10-13-4-2-3-5-14(13)19-12-15/h2-5H,6-10,12H2,1H3.
What are the key properties of 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile?
3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 65407838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).