2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile

C27H33NO3 — CID 90948829

IUPAC2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile
SMILESCOc1cccc(CC#N)c1OC1c2ccccc2CCC1C(C)C1CCCOCC1
InChIInChI=1S/C27H33NO3/c1-19(20-9-6-17-30-18-15-20)23-13-12-21-7-3-4-10-24(21)27(23)31-26-22(14-16-28)8-5-11-25(26)29-2/h3-5,7-8,10-11,19-20,23,27H,6,9,12-15,17-18H2,1-2H3
InChIKeyWFSNNRAVKXCSLY-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.90
Rot. Bonds6

About 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile

2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile (PubChem CID 90948829) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile
PubChem CID90948829
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile
SMILESCOc1cccc(CC#N)c1OC1c2ccccc2CCC1C(C)C1CCCOCC1
InChIInChI=1S/C27H33NO3/c1-19(20-9-6-17-30-18-15-20)23-13-12-21-7-3-4-10-24(21)27(23)31-26-22(14-16-28)8-5-11-25(26)29-2/h3-5,7-8,10-11,19-20,23,27H,6,9,12-15,17-18H2,1-2H3
InChIKeyWFSNNRAVKXCSLY-UHFFFAOYSA-N
XLogP5.90
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile with MolForge

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Related Compounds

2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile
CID 117370390
N-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181895
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936
1-[3-methoxy-2-(oxan-3-yloxy)phenyl]propan-2-amine
CID 107137119
1-[3-methoxy-2-(oxan-3-yloxy)phenyl]propan-2-ol
CID 115005747
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655289
2-[2-(fluoromethyl)-3-methoxyphenyl]acetonitrile
CID 84767792
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
CID 117413381
3-(2-methoxyphenyl)-N-[1-(oxolan-3-yl)ethyl]cyclobutan-1-amine
CID 115919997
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]piperidine
CID 117470804
N-[[3-methoxy-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 62386016

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile?
The IUPAC name of 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile (CID 90948829) is 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile?
The canonical SMILES for 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile is COc1cccc(CC#N)c1OC1c2ccccc2CCC1C(C)C1CCCOCC1.
What is the InChIKey of 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile?
The InChIKey is WFSNNRAVKXCSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-19(20-9-6-17-30-18-15-20)23-13-12-21-7-3-4-10-24(21)27(23)31-26-22(14-16-28)8-5-11-25(26)29-2/h3-5,7-8,10-11,19-20,23,27H,6,9,12-15,17-18H2,1-2H3.
What are the key properties of 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile?
2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile has a molecular weight of 419.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile is sourced from PubChem (CID 90948829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).