2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile

C19H18N2O3 — CID 67215235

IUPAC2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
SMILESCOCOc1ccc(C(C#N)C(C#N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18N2O3/c1-22-13-24-17-9-5-15(6-10-17)19(12-21)18(11-20)14-3-7-16(23-2)8-4-14/h3-10,18-19H,13H2,1-2H3
InChIKeyPKGFQBFUUPVYRA-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.59
Rot. Bonds7

About 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile

2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile (PubChem CID 67215235) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile.

Molecular Properties

Compound Name2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
PubChem CID67215235
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
SMILESCOCOc1ccc(C(C#N)C(C#N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18N2O3/c1-22-13-24-17-9-5-15(6-10-17)19(12-21)18(11-20)14-3-7-16(23-2)8-4-14/h3-10,18-19H,13H2,1-2H3
InChIKeyPKGFQBFUUPVYRA-UHFFFAOYSA-N
XLogP3.59
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[4-(methoxymethoxy)phenyl]benzene
CID 58029226
1,4-bis(methoxymethoxy)benzene
CID 542643
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
3-(4-methoxyphenoxy)-2-methylpropanenitrile
CID 43367443
2-(4-ethoxyphenyl)-3-methylpentanenitrile
CID 79445729
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
1-(methoxymethoxy)-4-[2-[4-(methoxymethoxy)phenyl]ethenyl]benzene
CID 5098450
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
1-(methoxymethoxy)-4-[4-[4-(methoxymethoxy)phenyl]buta-1,3-diynyl]benzene
CID 146373657
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile?
The IUPAC name of 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile (CID 67215235) is 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile.
What is the SMILES notation for 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile?
The canonical SMILES for 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile is COCOc1ccc(C(C#N)C(C#N)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile?
The InChIKey is PKGFQBFUUPVYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-22-13-24-17-9-5-15(6-10-17)19(12-21)18(11-20)14-3-7-16(23-2)8-4-14/h3-10,18-19H,13H2,1-2H3.
What are the key properties of 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile?
2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile has a molecular weight of 322.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile is sourced from PubChem (CID 67215235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).