3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C17H20BClN2O3 — CID 170802076

IUPAC3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc3c(Cl)ncnc3c2)CO)OC1(C)C
InChIInChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)12(9-22)7-11-5-6-13-14(8-11)20-10-21-15(13)19/h5-8,10,22H,9H2,1-4H3
InChIKeyZBAZLRTXGQYELY-UHFFFAOYSA-N
MW346.62 g/mol
LogP3.29
Rot. Bonds3

About 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170802076) has the molecular formula C17H20BClN2O3 and a molecular weight of 346.62 g/mol. Its IUPAC name is 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170802076
Molecular FormulaC17H20BClN2O3
Molecular Weight346.62 g/mol
Exact Mass346.13
IUPAC Name3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc3c(Cl)ncnc3c2)CO)OC1(C)C
InChIInChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)12(9-22)7-11-5-6-13-14(8-11)20-10-21-15(13)19/h5-8,10,22H,9H2,1-4H3
InChIKeyZBAZLRTXGQYELY-UHFFFAOYSA-N
XLogP3.29
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801657
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170801833
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 170802120
3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806964
3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801374
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801342
3-(9,9-dimethylfluoren-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802322

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170802076) is 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2ccc3c(Cl)ncnc3c2)CO)OC1(C)C.
What is the InChIKey of 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is ZBAZLRTXGQYELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)12(9-22)7-11-5-6-13-14(8-11)20-10-21-15(13)19/h5-8,10,22H,9H2,1-4H3.
What are the key properties of 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 346.62 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroquinazolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170802076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).