2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one

C26H25BrN2O2 — CID 47007241

IUPAC2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1cc(C)c(C)c(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H25BrN2O2/c1-17-15-18(2)19(3)24(16-17)31-14-6-13-29-25(20-9-11-21(27)12-10-20)28-23-8-5-4-7-22(23)26(29)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChIKeyPBWUUUITXMCQRY-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.22
Rot. Bonds6

About 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one

2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one (PubChem CID 47007241) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
PubChem CID47007241
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1cc(C)c(C)c(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H25BrN2O2/c1-17-15-18(2)19(3)24(16-17)31-14-6-13-29-25(20-9-11-21(27)12-10-20)28-23-8-5-4-7-22(23)26(29)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChIKeyPBWUUUITXMCQRY-UHFFFAOYSA-N
XLogP6.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 2216367
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
2-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)ethyl]quinazolin-4-one
CID 15991202
3-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3252987
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2024284
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3650027
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
2-(4-chlorophenyl)-3-[3-(4-iodophenoxy)propyl]quinazolin-4-one
CID 3620665
3-[5-(4-ethoxyphenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2010216
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2014020
2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one
CID 2021024

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one (CID 47007241) is 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one is Cc1cc(C)c(C)c(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
The InChIKey is PBWUUUITXMCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-17-15-18(2)19(3)24(16-17)31-14-6-13-29-25(20-9-11-21(27)12-10-20)28-23-8-5-4-7-22(23)26(29)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one has a molecular weight of 477.40 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 47007241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).