1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C22H26BClN4O4 — CID 140719108

IUPAC1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H26BClN4O4/c1-14-12-15(23-31-21(2,3)22(4,5)32-23)10-11-19(14)30-13-16-17(24)8-7-9-18(16)28-20(29)27(6)25-26-28/h7-12H,13H2,1-6H3
InChIKeyMBJQTNOVVCFCDB-UHFFFAOYSA-N
MW456.74 g/mol
LogP2.81
Rot. Bonds5

About 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140719108) has the molecular formula C22H26BClN4O4 and a molecular weight of 456.74 g/mol. Its IUPAC name is 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140719108
Molecular FormulaC22H26BClN4O4
Molecular Weight456.74 g/mol
Exact Mass456.17
IUPAC Name1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H26BClN4O4/c1-14-12-15(23-31-21(2,3)22(4,5)32-23)10-11-19(14)30-13-16-17(24)8-7-9-18(16)28-20(29)27(6)25-26-28/h7-12H,13H2,1-6H3
InChIKeyMBJQTNOVVCFCDB-UHFFFAOYSA-N
XLogP2.81
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.74
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 121336359
1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 154473115
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate
CID 118236315
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 140719108) is 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is MBJQTNOVVCFCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BClN4O4/c1-14-12-15(23-31-21(2,3)22(4,5)32-23)10-11-19(14)30-13-16-17(24)8-7-9-18(16)28-20(29)27(6)25-26-28/h7-12H,13H2,1-6H3.
What are the key properties of 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 456.74 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140719108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).