2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate

C95H87BrClF5N2O13 — CID 157371999

About 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate

2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate (PubChem CID 157371999) has the molecular formula C95H87BrClF5N2O13 and a molecular weight of 1675.09 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate
• PubChem CID: 157371999
• Molecular Formula: C95H87BrClF5N2O13
• Molecular Weight: 1675.09 g/mol
• Exact Mass: 1672.50
• IUPAC Name: 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1.Fc1ccc(C2(c3ccc(Br)cc3)CCCO2)cc1.O=C(CCCCl)c1ccc(F)cc1.O=C(CO)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1.O=C(O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cc1
• InChI: InChI=1S/2C26H24FNO4.C17H15FO3.C16H14BrFO.C10H10ClFO/c1-31-25(30)20-5-3-18(4-6-20)17-28-24(29)19-7-9-21(10-8-19)26(15-2-16-32-26)22-11-13-23(27)14-12-22;27-23-12-10-22(11-13-23)26(14-1-15-32-26)21-8-6-20(7-9-21)25(31)28-16-18-2-4-19(5-3-18)24(30)17-29;18-15-8-6-14(7-9-15)17(10-1-11-21-17)13-4-2-12(3-5-13)16(19)20;17-14-6-2-12(3-7-14)16(10-1-11-19-16)13-4-8-15(18)9-5-13;11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-14H,2,15-17H2,1H3,(H,28,29);2-13,29H,1,14-17H2,(H,28,31);2-9H,1,10-11H2,(H,19,20);2-9H,1,10-11H2;3-6H,1-2,7H2
• InChIKey: BJWKZPOQGVUCIQ-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 213.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.09
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate?

The IUPAC name of 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate (CID 157371999) is 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate.

What is the SMILES notation for 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate?

The canonical SMILES for 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1.Fc1ccc(C2(c3ccc(Br)cc3)CCCO2)cc1.O=C(CCCCl)c1ccc(F)cc1.O=C(CO)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cc2)cc1.O=C(O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cc1.

What is the InChIKey of 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate?

The InChIKey is BJWKZPOQGVUCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24FNO4.C17H15FO3.C16H14BrFO.C10H10ClFO/c1-31-25(30)20-5-3-18(4-6-20)17-28-24(29)19-7-9-21(10-8-19)26(15-2-16-32-26)22-11-13-23(27)14-12-22;27-23-12-10-22(11-13-23)26(14-1-15-32-26)21-8-6-20(7-9-21)25(31)28-16-18-2-4-19(5-3-18)24(30)17-29;18-15-8-6-14(7-9-15)17(10-1-11-21-17)13-4-2-12(3-5-13)16(19)20;17-14-6-2-12(3-7-14)16(10-1-11-19-16)13-4-8-15(18)9-5-13;11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-14H,2,15-17H2,1H3,(H,28,29);2-13,29H,1,14-17H2,(H,28,31);2-9H,1,10-11H2,(H,19,20);2-9H,1,10-11H2;3-6H,1-2,7H2.

What are the key properties of 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate?

2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate has a molecular weight of 1675.09 g/mol, XLogP of 19.83, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-2-(4-fluorophenyl)oxolane;4-chloro-1-(4-fluorophenyl)butan-1-one;4-[2-(4-fluorophenyl)oxolan-2-yl]benzoic acid;4-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]benzamide;methyl 4-[[[4-[2-(4-fluorophenyl)oxolan-2-yl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 157371999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).