2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one

C27H28N2O3 — CID 168551548

IUPAC2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C27H28N2O3/c1-17-10-12-21(27(2,3)4)24(14-17)32-16-19-15-18(11-13-23(19)31-5)25-28-22-9-7-6-8-20(22)26(30)29-25/h6-15H,16H2,1-5H3,(H,28,29,30)
InChIKeyYMHVPHJOHOSKQX-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.78
Rot. Bonds5

About 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one

2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one (PubChem CID 168551548) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
PubChem CID168551548
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C27H28N2O3/c1-17-10-12-21(27(2,3)4)24(14-17)32-16-19-15-18(11-13-23(19)31-5)25-28-22-9-7-6-8-20(22)26(30)29-25/h6-15H,16H2,1-5H3,(H,28,29,30)
InChIKeyYMHVPHJOHOSKQX-UHFFFAOYSA-N
XLogP5.78
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-3H-quinazolin-4-one
CID 168551682
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
2-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168555101
2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551572
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-1H-benzimidazole
CID 168554144
2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551586

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one (CID 168551548) is 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1COc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
The InChIKey is YMHVPHJOHOSKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-10-12-21(27(2,3)4)24(14-17)32-16-19-15-18(11-13-23(19)31-5)25-28-22-9-7-6-8-20(22)26(30)29-25/h6-15H,16H2,1-5H3,(H,28,29,30).
What are the key properties of 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one has a molecular weight of 428.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).