(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

C29H39N3O6 — CID 23778064

About (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23778064) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23778064
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCCCOC(C)C)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C29H39N3O6/c1-5-15-29(28(34)32-30-16-7-18-36-21(2)3)26(23-9-6-10-25(20-23)35-4)38-27(31-29)22-11-13-24(14-12-22)37-19-8-17-33/h5-6,9-14,20-21,26,30,33H,1,7-8,15-19H2,2-4H3,(H,32,34)/t26-,29-/m0/s1
• InChIKey: YWXARLQVUCHRBT-WNJJXGMVSA-N
• XLogP: 3.73
• TPSA: 110.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23778064) is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCCCOC(C)C)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1.

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

The InChIKey is YWXARLQVUCHRBT-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-5-15-29(28(34)32-30-16-7-18-36-21(2)3)26(23-9-6-10-25(20-23)35-4)38-27(31-29)22-11-13-24(14-12-22)37-19-8-17-33/h5-6,9-14,20-21,26,30,33H,1,7-8,15-19H2,2-4H3,(H,32,34)/t26-,29-/m0/s1.

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 525.65 g/mol, XLogP of 3.73, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(3-propan-2-yloxypropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23778064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).