4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid

C22H21Br2F2NO5S — CID 69192129

IUPAC4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(CCCN2C(=O)OCC[C@@H]2C=CC(O)C(F)(F)c2cccc(Br)c2)s1
InChIInChI=1S/C22H21Br2F2NO5S/c23-14-4-1-3-13(11-14)22(25,26)19(28)7-6-15-8-10-32-21(31)27(15)9-2-5-17-16(24)12-18(33-17)20(29)30/h1,3-4,6-7,11-12,15,19,28H,2,5,8-10H2,(H,29,30)/t15-,19?/m0/s1
InChIKeyMFUHTWMGSNFAAZ-FUKCDUGKSA-N
MW609.28 g/mol
LogP5.82
Rot. Bonds9

About 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid

4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 69192129) has the molecular formula C22H21Br2F2NO5S and a molecular weight of 609.28 g/mol. Its IUPAC name is 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
PubChem CID69192129
Molecular FormulaC22H21Br2F2NO5S
Molecular Weight609.28 g/mol
Exact Mass606.95
IUPAC Name4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(CCCN2C(=O)OCC[C@@H]2C=CC(O)C(F)(F)c2cccc(Br)c2)s1
InChIInChI=1S/C22H21Br2F2NO5S/c23-14-4-1-3-13(11-14)22(25,26)19(28)7-6-15-8-10-32-21(31)27(15)9-2-5-17-16(24)12-18(33-17)20(29)30/h1,3-4,6-7,11-12,15,19,28H,2,5,8-10H2,(H,29,30)/t15-,19?/m0/s1
InChIKeyMFUHTWMGSNFAAZ-FUKCDUGKSA-N
XLogP5.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.28
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid (CID 69192129) is 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1cc(Br)c(CCCN2C(=O)OCC[C@@H]2C=CC(O)C(F)(F)c2cccc(Br)c2)s1.
What is the InChIKey of 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is MFUHTWMGSNFAAZ-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H21Br2F2NO5S/c23-14-4-1-3-13(11-14)22(25,26)19(28)7-6-15-8-10-32-21(31)27(15)9-2-5-17-16(24)12-18(33-17)20(29)30/h1,3-4,6-7,11-12,15,19,28H,2,5,8-10H2,(H,29,30)/t15-,19?/m0/s1.
What are the key properties of 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 609.28 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-[(4R)-4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69192129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).