5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol

C24H30N2O4 — CID 176929899

IUPAC5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol
SMILESCO.Cc1cc(OCc2ccc(OC(C)C)c(C#N)c2)ccc1CN1CC(C=O)C1
InChIInChI=1S/C23H26N2O3.CH4O/c1-16(2)28-23-7-4-18(9-21(23)10-24)15-27-22-6-5-20(17(3)8-22)13-25-11-19(12-25)14-26;1-2/h4-9,14,16,19H,11-13,15H2,1-3H3;2H,1H3
InChIKeyWRGXMFJRXFPGSN-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.47
Rot. Bonds8

About 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol

5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol (PubChem CID 176929899) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol.

Molecular Properties

Compound Name5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol
PubChem CID176929899
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol
SMILESCO.Cc1cc(OCc2ccc(OC(C)C)c(C#N)c2)ccc1CN1CC(C=O)C1
InChIInChI=1S/C23H26N2O3.CH4O/c1-16(2)28-23-7-4-18(9-21(23)10-24)15-27-22-6-5-20(17(3)8-22)13-25-11-19(12-25)14-26;1-2/h4-9,14,16,19H,11-13,15H2,1-3H3;2H,1H3
InChIKeyWRGXMFJRXFPGSN-UHFFFAOYSA-N
XLogP3.47
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999697
2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67249209
2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
CID 66852368
1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176929892
5-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yloxymethyl)-2-propan-2-yloxybenzonitrile
CID 141434163
1-[[4-[(4-cyano-5-propan-2-yloxy-2-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930270
5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile
CID 141434160
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930531
1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol
CID 176930477
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol?
The IUPAC name of 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol (CID 176929899) is 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol.
What is the SMILES notation for 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol?
The canonical SMILES for 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol is CO.Cc1cc(OCc2ccc(OC(C)C)c(C#N)c2)ccc1CN1CC(C=O)C1.
What is the InChIKey of 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol?
The InChIKey is WRGXMFJRXFPGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.CH4O/c1-16(2)28-23-7-4-18(9-21(23)10-24)15-27-22-6-5-20(17(3)8-22)13-25-11-19(12-25)14-26;1-2/h4-9,14,16,19H,11-13,15H2,1-3H3;2H,1H3.
What are the key properties of 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol?
5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol has a molecular weight of 410.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol is sourced from PubChem (CID 176929899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).