1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid

C22H25Cl3N2O3 — CID 175982105

IUPAC1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid
SMILESCc1cc(C2CN(c3c(Cl)cccc3Cl)C2)cc(Cl)c1CN1CC(C)(O)C1.O=CO
InChIInChI=1S/C21H23Cl3N2O.CH2O2/c1-13-6-14(7-19(24)16(13)10-25-11-21(2,27)12-25)15-8-26(9-15)20-17(22)4-3-5-18(20)23;2-1-3/h3-7,15,27H,8-12H2,1-2H3;1H,(H,2,3)
InChIKeyMTPCTICOSFSEKT-UHFFFAOYSA-N
MW471.81 g/mol
LogP4.83
Rot. Bonds4

About 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid

1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid (PubChem CID 175982105) has the molecular formula C22H25Cl3N2O3 and a molecular weight of 471.81 g/mol. Its IUPAC name is 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid.

Molecular Properties

Compound Name1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid
PubChem CID175982105
Molecular FormulaC22H25Cl3N2O3
Molecular Weight471.81 g/mol
Exact Mass470.09
IUPAC Name1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid
SMILESCc1cc(C2CN(c3c(Cl)cccc3Cl)C2)cc(Cl)c1CN1CC(C)(O)C1.O=CO
InChIInChI=1S/C21H23Cl3N2O.CH2O2/c1-13-6-14(7-19(24)16(13)10-25-11-21(2,27)12-25)15-8-26(9-15)20-17(22)4-3-5-18(20)23;2-1-3/h3-7,15,27H,8-12H2,1-2H3;1H,(H,2,3)
InChIKeyMTPCTICOSFSEKT-UHFFFAOYSA-N
XLogP4.83
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.81
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The IUPAC name of 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid (CID 175982105) is 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid.
What is the SMILES notation for 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The canonical SMILES for 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid is Cc1cc(C2CN(c3c(Cl)cccc3Cl)C2)cc(Cl)c1CN1CC(C)(O)C1.O=CO.
What is the InChIKey of 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The InChIKey is MTPCTICOSFSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O.CH2O2/c1-13-6-14(7-19(24)16(13)10-25-11-21(2,27)12-25)15-8-26(9-15)20-17(22)4-3-5-18(20)23;2-1-3/h3-7,15,27H,8-12H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid?
1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid has a molecular weight of 471.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid is sourced from PubChem (CID 175982105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).