2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile

C17H14N2O2 — CID 139463123

IUPAC2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
SMILESCOc1cc(CC#N)ccc1Oc1cccc(CC#N)c1
InChIInChI=1S/C17H14N2O2/c1-20-17-12-14(8-10-19)5-6-16(17)21-15-4-2-3-13(11-15)7-9-18/h2-6,11-12H,7-8H2,1H3
InChIKeyPTCNTZMHPNLKKI-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.62
Rot. Bonds5

About 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile

2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile (PubChem CID 139463123) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
PubChem CID139463123
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
SMILESCOc1cc(CC#N)ccc1Oc1cccc(CC#N)c1
InChIInChI=1S/C17H14N2O2/c1-20-17-12-14(8-10-19)5-6-16(17)21-15-4-2-3-13(11-15)7-9-18/h2-6,11-12H,7-8H2,1H3
InChIKeyPTCNTZMHPNLKKI-UHFFFAOYSA-N
XLogP3.62
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-4-[2-(3-phenylmethoxyphenyl)ethoxy]phenyl]acetonitrile
CID 142620478
1,2-dimethoxy-4-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870898
1,2-dimethoxy-4-[2-[4-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870751
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
4-(chloromethyl)-2-[3-(chloromethyl)phenoxy]-1-methoxybenzene
CID 139463113
2-[3-(3-bromophenoxy)-4-methylphenyl]acetonitrile
CID 142944736
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-(4-ethenoxy-3-methoxyphenyl)acetonitrile
CID 123266381
1,2-dimethoxy-4-[2-[3-[3-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172871209
1,3-dimethoxy-5-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870902
1-[3-(chloromethyl)phenoxy]-2-methoxy-4-methylbenzene
CID 112594445
2-[4-fluoro-3-(4-methoxyphenoxy)phenyl]acetonitrile
CID 54073521

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile (CID 139463123) is 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile is COc1cc(CC#N)ccc1Oc1cccc(CC#N)c1.
What is the InChIKey of 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile?
The InChIKey is PTCNTZMHPNLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-20-17-12-14(8-10-19)5-6-16(17)21-15-4-2-3-13(11-15)7-9-18/h2-6,11-12H,7-8H2,1H3.
What are the key properties of 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile?
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile is sourced from PubChem (CID 139463123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).