tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

About tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23778194) has the molecular formula C33H35Cl2FN2O6 and a molecular weight of 645.56 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Name	tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
PubChem CID	23778194
Molecular Formula	C33H35Cl2FN2O6
Molecular Weight	645.56 g/mol
Exact Mass	644.19
IUPAC Name	tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
SMILES	CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2ccc(F)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
InChI	InChI=1S/C33H35Cl2FN2O6/c1-32(2,3)44-28(40)15-16-33(31(41)37-20-21-5-10-24(36)11-6-21)29(26-14-9-23(34)19-27(26)35)43-30(38-33)22-7-12-25(13-8-22)42-18-4-17-39/h5-14,19,29,39H,4,15-18,20H2,1-3H3,(H,37,41)/t29-,33-/m1/s1
InChIKey	RDWYMFAFLAAWHC-CYTLCNBWSA-N
XLogP	6.59
TPSA	106.45 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.56
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23778194) is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2ccc(F)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is RDWYMFAFLAAWHC-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H35Cl2FN2O6/c1-32(2,3)44-28(40)15-16-33(31(41)37-20-21-5-10-24(36)11-6-21)29(26-14-9-23(34)19-27(26)35)43-30(38-33)22-7-12-25(13-8-22)42-18-4-17-39/h5-14,19,29,39H,4,15-18,20H2,1-3H3,(H,37,41)/t29-,33-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 645.56 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23778194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).