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

C30H31Cl2N3O5 — CID 23863443

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

(4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863443) has the molecular formula C30H31Cl2N3O5 and a molecular weight of 584.50 g/mol. Its IUPAC name is (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863443
• Molecular Formula: C30H31Cl2N3O5
• Molecular Weight: 584.50 g/mol
• Exact Mass: 583.16
• IUPAC Name: (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C30H31Cl2N3O5/c1-3-14-30(29(37)35-33-19-20-8-13-25(31)26(32)17-20)27(22-6-4-7-24(18-22)38-2)40-28(34-30)21-9-11-23(12-10-21)39-16-5-15-36/h3-4,6-13,17-18,27,33,36H,1,5,14-16,19H2,2H3,(H,35,37)/t27-,30-/m0/s1
• InChIKey: XOJLGYSHGYOVAM-FIBWVYCGSA-N
• XLogP: 5.42
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23863443) is (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1.

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

The InChIKey is XOJLGYSHGYOVAM-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5/c1-3-14-30(29(37)35-33-19-20-8-13-25(31)26(32)17-20)27(22-6-4-7-24(18-22)38-2)40-28(34-30)21-9-11-23(12-10-21)39-16-5-15-36/h3-4,6-13,17-18,27,33,36H,1,5,14-16,19H2,2H3,(H,35,37)/t27-,30-/m0/s1.

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

(4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 584.50 g/mol, XLogP of 5.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).