(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749331) has the molecular formula C45H40N2O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23749331
Molecular Formula	C45H40N2O4
Molecular Weight	672.83 g/mol
Exact Mass	672.30
IUPAC Name	(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
SMILES	O=C(NCc1cccc2ccccc12)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChI	InChI=1S/C45H40N2O4/c48-30-11-31-50-40-27-25-38(26-28-40)43-47-45(29-10-14-33-12-3-1-4-13-33,44(49)46-32-39-19-9-18-36-17-7-8-20-41(36)39)42(51-43)37-23-21-35(22-24-37)34-15-5-2-6-16-34/h1-10,12-28,42,48H,11,29-32H2,(H,46,49)/b14-10+/t42-,45-/m1/s1
InChIKey	UJUJWXJLWPYUIP-BXCGJIATSA-N
XLogP	8.94
TPSA	80.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	8.94
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)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23749331) is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cccc2ccccc12)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is UJUJWXJLWPYUIP-BXCGJIATSA-N. The full InChI is InChI=1S/C45H40N2O4/c48-30-11-31-50-40-27-25-38(26-28-40)43-47-45(29-10-14-33-12-3-1-4-13-33,44(49)46-32-39-19-9-18-36-17-7-8-20-41(36)39)42(51-43)37-23-21-35(22-24-37)34-15-5-2-6-16-34/h1-10,12-28,42,48H,11,29-32H2,(H,46,49)/b14-10+/t42-,45-/m1/s1.

What are the key properties of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 672.83 g/mol, XLogP of 8.94, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).