1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol

C25H32ClNO3 — CID 176930477

IUPAC1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol
SMILESCO.O=CC1CN(Cc2ccc(OCc3ccc(C4CCCCC4)c(Cl)c3)cc2)C1
InChIInChI=1S/C24H28ClNO2.CH4O/c25-24-12-19(8-11-23(24)21-4-2-1-3-5-21)17-28-22-9-6-18(7-10-22)13-26-14-20(15-26)16-27;1-2/h6-12,16,20-21H,1-5,13-15,17H2;2H,1H3
InChIKeyLJZBXPAFEFNEOK-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.21
Rot. Bonds7

About 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol

1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol (PubChem CID 176930477) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol.

Molecular Properties

Compound Name1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol
PubChem CID176930477
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol
SMILESCO.O=CC1CN(Cc2ccc(OCc3ccc(C4CCCCC4)c(Cl)c3)cc2)C1
InChIInChI=1S/C24H28ClNO2.CH4O/c25-24-12-19(8-11-23(24)21-4-2-1-3-5-21)17-28-22-9-6-18(7-10-22)13-26-14-20(15-26)16-27;1-2/h6-12,16,20-21H,1-5,13-15,17H2;2H,1H3
InChIKeyLJZBXPAFEFNEOK-UHFFFAOYSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(4-chloro-3-cyclopentylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930466
1-[[4-[(3-cyano-4-cyclobutylphenyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929923
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 176930014
1-[[4-[[5-cyclohexyl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176929935
5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol
CID 176929899
O-[2-(3-chloro-4-cyclohexylphenyl)ethyl]hydroxylamine
CID 117387845
1-[[4-[[5-cyclobutyl-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930438
4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]cyclohexane-1-carbaldehyde
CID 144517804
1-[[4-[[5-cyclobutyl-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930338
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929966
N-(3-chlorophenyl)-3-[(4-cyclohexylphenoxy)methyl]-N-propan-2-ylbenzamide
CID 174503718

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol?
The IUPAC name of 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol (CID 176930477) is 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol.
What is the SMILES notation for 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol?
The canonical SMILES for 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol is CO.O=CC1CN(Cc2ccc(OCc3ccc(C4CCCCC4)c(Cl)c3)cc2)C1.
What is the InChIKey of 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol?
The InChIKey is LJZBXPAFEFNEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2.CH4O/c25-24-12-19(8-11-23(24)21-4-2-1-3-5-21)17-28-22-9-6-18(7-10-22)13-26-14-20(15-26)16-27;1-2/h6-12,16,20-21H,1-5,13-15,17H2;2H,1H3.
What are the key properties of 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol?
1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol has a molecular weight of 429.99 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-chloro-4-cyclohexylphenyl)methoxy]phenyl]methyl]azetidine-3-carbaldehyde;methanol is sourced from PubChem (CID 176930477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).