(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate

C23H26N2O3 — CID 137281056

IUPAC(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H26N2O3/c1-15-14-16(23(2,3)4)12-13-19(15)28-21(26)11-7-10-20-24-18-9-6-5-8-17(18)22(27)25-20/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25,27)
InChIKeyAZLZLJTYRSJDFK-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.46
Rot. Bonds5

About (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate

(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate (PubChem CID 137281056) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
PubChem CID137281056
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H26N2O3/c1-15-14-16(23(2,3)4)12-13-19(15)28-21(26)11-7-10-20-24-18-9-6-5-8-17(18)22(27)25-20/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25,27)
InChIKeyAZLZLJTYRSJDFK-UHFFFAOYSA-N
XLogP4.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791
2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300073
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782923
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
4-(4-oxo-3H-quinazolin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 137285634
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782918
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782954
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135783007
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid
CID 136990420

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate (CID 137281056) is (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate is Cc1cc(C(C)(C)C)ccc1OC(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The InChIKey is AZLZLJTYRSJDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15-14-16(23(2,3)4)12-13-19(15)28-21(26)11-7-10-20-24-18-9-6-5-8-17(18)22(27)25-20/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25,27).
What are the key properties of (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate has a molecular weight of 378.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate is sourced from PubChem (CID 137281056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).