4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol

C18H11BrCl2N2O — CID 132568913

IUPAC4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(Br)cc2c(Cl)nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H11BrCl2N2O/c19-13-9-12(3-1-2-8-24)16-15(10-13)17(21)23-18(22-16)11-4-6-14(20)7-5-11/h4-7,9-10,24H,2,8H2
InChIKeySBCOKOGUADMQOB-UHFFFAOYSA-N
MW422.11 g/mol
LogP5.10
Rot. Bonds2

About 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol

4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol (PubChem CID 132568913) has the molecular formula C18H11BrCl2N2O and a molecular weight of 422.11 g/mol. Its IUPAC name is 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol
PubChem CID132568913
Molecular FormulaC18H11BrCl2N2O
Molecular Weight422.11 g/mol
Exact Mass419.94
IUPAC Name4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(Br)cc2c(Cl)nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H11BrCl2N2O/c19-13-9-12(3-1-2-8-24)16-15(10-13)17(21)23-18(22-16)11-4-6-14(20)7-5-11/h4-7,9-10,24H,2,8H2
InChIKeySBCOKOGUADMQOB-UHFFFAOYSA-N
XLogP5.10
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.11
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-chloro-2-(4-methoxyphenyl)-8-methylquinazoline
CID 114591070
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
6,8-dibromo-2-(5-bromothiophen-3-yl)-4-chloroquinazoline
CID 107960351
6,8-dibromo-4-chloro-2-(5-chloro-2-methylphenyl)quinazoline
CID 82870561
6,8-dibromo-4-chloro-2-(2-methylphenyl)quinazoline
CID 63497501
4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol
CID 134582384
4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol
CID 12658918
6,8-dibromo-4-chloro-2-(2,4-dimethylphenyl)quinazoline
CID 63497676
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
6-bromo-4-chloro-2-(2-chloro-4-methylphenyl)-8-fluoroquinazoline
CID 106860939
4-chloro-2-(4-chlorophenyl)quinazoline-7-carbonyl chloride
CID 122423896
4-chloro-2-(4-chlorophenyl)-7-fluoroquinazoline
CID 53407921

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol?
The IUPAC name of 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol (CID 132568913) is 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol is OCCC#Cc1cc(Br)cc2c(Cl)nc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol?
The InChIKey is SBCOKOGUADMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2N2O/c19-13-9-12(3-1-2-8-24)16-15(10-13)17(21)23-18(22-16)11-4-6-14(20)7-5-11/h4-7,9-10,24H,2,8H2.
What are the key properties of 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol?
4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol has a molecular weight of 422.11 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-4-chloro-2-(4-chlorophenyl)quinazolin-8-yl]but-3-yn-1-ol is sourced from PubChem (CID 132568913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).