(4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide

C33H39N3O7 — CID 23891912

About (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891912) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891912
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(C/C=C/c2ccccc2)C(=O)NNCC(OC)OC)c1
• InChI: InChI=1S/C33H39N3O7/c1-39-28-14-7-13-26(22-28)30-33(19-8-12-24-10-5-4-6-11-24,32(38)36-34-23-29(40-2)41-3)35-31(43-30)25-15-17-27(18-16-25)42-21-9-20-37/h4-8,10-18,22,29-30,34,37H,9,19-21,23H2,1-3H3,(H,36,38)/b12-8+/t30-,33-/m0/s1
• InChIKey: BLIUMFQGTBKXLZ-CUMPVIFMSA-N
• XLogP: 4.06
• TPSA: 119.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23891912) is (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(C/C=C/c2ccccc2)C(=O)NNCC(OC)OC)c1.

What is the InChIKey of (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is BLIUMFQGTBKXLZ-CUMPVIFMSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-39-28-14-7-13-26(22-28)30-33(19-8-12-24-10-5-4-6-11-24,32(38)36-34-23-29(40-2)41-3)35-31(43-30)25-15-17-27(18-16-25)42-21-9-20-37/h4-8,10-18,22,29-30,34,37H,9,19-21,23H2,1-3H3,(H,36,38)/b12-8+/t30-,33-/m0/s1.

What are the key properties of (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 589.69 g/mol, XLogP of 4.06, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).