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

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748438) has the molecular formula C34H30BrCl3N2O4 and a molecular weight of 716.89 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23748438
Molecular Formula	C34H30BrCl3N2O4
Molecular Weight	716.89 g/mol
Exact Mass	714.05
IUPAC Name	(4R,5R)-4-[(2-bromophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILES	O=C(NCCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
InChI	InChI=1S/C34H30BrCl3N2O4/c35-29-5-2-1-4-24(29)21-34(33(42)39-17-16-22-6-10-25(36)11-7-22)31(28-15-12-26(37)20-30(28)38)44-32(40-34)23-8-13-27(14-9-23)43-19-3-18-41/h1-2,4-15,20,31,41H,3,16-19,21H2,(H,39,42)/t31-,34-/m1/s1
InChIKey	LARHHTKZHONWTD-QIKUIUABSA-N
XLogP	8.03
TPSA	80.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	8.03
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-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23748438) is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCCc1ccc(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-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is LARHHTKZHONWTD-QIKUIUABSA-N. The full InChI is InChI=1S/C34H30BrCl3N2O4/c35-29-5-2-1-4-24(29)21-34(33(42)39-17-16-22-6-10-25(36)11-7-22)31(28-15-12-26(37)20-30(28)38)44-32(40-34)23-8-13-27(14-9-23)43-19-3-18-41/h1-2,4-15,20,31,41H,3,16-19,21H2,(H,39,42)/t31-,34-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 716.89 g/mol, XLogP of 8.03, 12 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-[2-(4-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).