4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile

C23H27NO3 — CID 121355445

IUPAC4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile
SMILESCC1C(COCc2ccccc2)OC(C#N)C(OCc2ccccc2)C1C
InChIInChI=1S/C23H27NO3/c1-17-18(2)23(26-15-20-11-7-4-8-12-20)21(13-24)27-22(17)16-25-14-19-9-5-3-6-10-19/h3-12,17-18,21-23H,14-16H2,1-2H3
InChIKeyBQYZHDQAPSWLIC-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.35
Rot. Bonds7

About 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile

4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile (PubChem CID 121355445) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile
PubChem CID121355445
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile
SMILESCC1C(COCc2ccccc2)OC(C#N)C(OCc2ccccc2)C1C
InChIInChI=1S/C23H27NO3/c1-17-18(2)23(26-15-20-11-7-4-8-12-20)21(13-24)27-22(17)16-25-14-19-9-5-3-6-10-19/h3-12,17-18,21-23H,14-16H2,1-2H3
InChIKeyBQYZHDQAPSWLIC-UHFFFAOYSA-N
XLogP4.35
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile
CID 15545713
2-[(2R,3S,4R,5S,6R)-3,4-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 158265028
(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90859316
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
(2R,3S,4R,5R,6R)-2-(2-iodoethynyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 12020019
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile?
The IUPAC name of 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile (CID 121355445) is 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile?
The canonical SMILES for 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile is CC1C(COCc2ccccc2)OC(C#N)C(OCc2ccccc2)C1C.
What is the InChIKey of 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile?
The InChIKey is BQYZHDQAPSWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-17-18(2)23(26-15-20-11-7-4-8-12-20)21(13-24)27-22(17)16-25-14-19-9-5-3-6-10-19/h3-12,17-18,21-23H,14-16H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile?
4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile has a molecular weight of 365.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile is sourced from PubChem (CID 121355445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).