5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C39H38Br2N2O6 — CID 159089444

IUPAC5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESCC(C)O[C@@H](CBr)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.O=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C21H22BrNO3.C18H16BrNO3/c1-14(2)26-19(12-22)16-8-10-18(21-17(16)9-11-20(24)23-21)25-13-15-6-4-3-5-7-15;19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h3-11,14,19H,12-13H2,1-2H3,(H,23,24);1-9,15,21H,10-11H2,(H,20,22)/t19-;15-/m00/s1
InChIKeyKBWFUTHLLDGDPJ-JLKOHUAHSA-N
MW790.55 g/mol
LogP8.50
Rot. Bonds12

About 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 159089444) has the molecular formula C39H38Br2N2O6 and a molecular weight of 790.55 g/mol. Its IUPAC name is 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID159089444
Molecular FormulaC39H38Br2N2O6
Molecular Weight790.55 g/mol
Exact Mass788.11
IUPAC Name5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESCC(C)O[C@@H](CBr)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.O=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C21H22BrNO3.C18H16BrNO3/c1-14(2)26-19(12-22)16-8-10-18(21-17(16)9-11-20(24)23-21)25-13-15-6-4-3-5-7-15;19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h3-11,14,19H,12-13H2,1-2H3,(H,23,24);1-9,15,21H,10-11H2,(H,20,22)/t19-;15-/m00/s1
InChIKeyKBWFUTHLLDGDPJ-JLKOHUAHSA-N
XLogP8.50
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.55
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 159089444) is 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is CC(C)O[C@@H](CBr)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.O=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is KBWFUTHLLDGDPJ-JLKOHUAHSA-N. The full InChI is InChI=1S/C21H22BrNO3.C18H16BrNO3/c1-14(2)26-19(12-22)16-8-10-18(21-17(16)9-11-20(24)23-21)25-13-15-6-4-3-5-7-15;19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h3-11,14,19H,12-13H2,1-2H3,(H,23,24);1-9,15,21H,10-11H2,(H,20,22)/t19-;15-/m00/s1.
What are the key properties of 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 790.55 g/mol, XLogP of 8.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 159089444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).