(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836057) has the molecular formula C33H28BrCl3N2O4 and a molecular weight of 702.86 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23836057
Molecular Formula	C33H28BrCl3N2O4
Molecular Weight	702.86 g/mol
Exact Mass	700.03
IUPAC Name	(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILES	O=C(NCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
InChI	InChI=1S/C33H28BrCl3N2O4/c34-28-5-2-1-4-23(28)19-33(32(41)38-20-21-6-10-24(35)11-7-21)30(27-15-12-25(36)18-29(27)37)43-31(39-33)22-8-13-26(14-9-22)42-17-3-16-40/h1-2,4-15,18,30,40H,3,16-17,19-20H2,(H,38,41)/t30-,33-/m1/s1
InChIKey	FQUUVLCKLFZKIS-LXANVCGNSA-N
XLogP	7.99
TPSA	80.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23836057) is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is FQUUVLCKLFZKIS-LXANVCGNSA-N. The full InChI is InChI=1S/C33H28BrCl3N2O4/c34-28-5-2-1-4-23(28)19-33(32(41)38-20-21-6-10-24(35)11-7-21)30(27-15-12-25(36)18-29(27)37)43-31(39-33)22-8-13-26(14-9-22)42-17-3-16-40/h1-2,4-15,18,30,40H,3,16-17,19-20H2,(H,38,41)/t30-,33-/m1/s1.

What are the key properties of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 702.86 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).