4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol

C26H20BrNO2 — CID 40844174

IUPAC4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol
SMILESOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H20BrNO2/c27-20-15-16-24(29)21(17-20)25-28-23-14-8-7-13-22(23)26(30-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,28-29H/t25-/m1/s1
InChIKeyFAMRSEXKWMWQPC-RUZDIDTESA-N
MW458.36 g/mol
LogP6.59
Rot. Bonds3

About 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol

4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol (PubChem CID 40844174) has the molecular formula C26H20BrNO2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol
PubChem CID40844174
Molecular FormulaC26H20BrNO2
Molecular Weight458.36 g/mol
Exact Mass457.07
IUPAC Name4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol
SMILESOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H20BrNO2/c27-20-15-16-24(29)21(17-20)25-28-23-14-8-7-13-22(23)26(30-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,28-29H/t25-/m1/s1
InChIKeyFAMRSEXKWMWQPC-RUZDIDTESA-N
XLogP6.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol
CID 16761571
(2S)-2-(furan-2-yl)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazine
CID 40527431
4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol
CID 4674430
(3S)-3-(5-bromo-2-hydroxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 129363709
3-(5-bromo-2-hydroxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 11359030
4-bromo-2-cyclopentylphenol
CID 23090734
2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol
CID 14984744
4-bromo-2-cyclohexylphenol
CID 22134516
4-bromo-2-[(5R)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
CID 982276
N-[2-(5-bromo-2-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 4258553
2-(2,3-dihydro-1,3-benzoxazol-2-yl)-4-phenoxazin-10-ylphenol
CID 140728497
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol?
The IUPAC name of 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol (CID 40844174) is 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol is Oc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol?
The InChIKey is FAMRSEXKWMWQPC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20BrNO2/c27-20-15-16-24(29)21(17-20)25-28-23-14-8-7-13-22(23)26(30-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,28-29H/t25-/m1/s1.
What are the key properties of 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol?
4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol has a molecular weight of 458.36 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2R)-4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl]phenol is sourced from PubChem (CID 40844174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).