2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide

C30H51ClN2O6 — CID 67471448

About 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide

2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide (PubChem CID 67471448) has the molecular formula C30H51ClN2O6 and a molecular weight of 571.20 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide
• PubChem CID: 67471448
• Molecular Formula: C30H51ClN2O6
• Molecular Weight: 571.20 g/mol
• Exact Mass: 570.34
• IUPAC Name: 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide
• SMILES: CCCCOC[C@H]1O[C@@H](c2ccc(Cl)c(CC(=O)NN)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C30H51ClN2O6/c1-5-9-15-35-21-25-28(36-16-10-6-2)30(38-18-12-8-4)29(37-17-11-7-3)27(39-25)22-13-14-24(31)23(19-22)20-26(34)33-32/h13-14,19,25,27-30H,5-12,15-18,20-21,32H2,1-4H3,(H,33,34)/t25-,27+,28-,29?,30+/m1/s1
• InChIKey: XHPQHTZEHICIPG-QMMFXCGOSA-N
• XLogP: 5.68
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.20
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide?

The IUPAC name of 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide (CID 67471448) is 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide.

What is the SMILES notation for 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide?

The canonical SMILES for 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide is CCCCOC[C@H]1O[C@@H](c2ccc(Cl)c(CC(=O)NN)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide?

The InChIKey is XHPQHTZEHICIPG-QMMFXCGOSA-N. The full InChI is InChI=1S/C30H51ClN2O6/c1-5-9-15-35-21-25-28(36-16-10-6-2)30(38-18-12-8-4)29(37-17-11-7-3)27(39-25)22-13-14-24(31)23(19-22)20-26(34)33-32/h13-14,19,25,27-30H,5-12,15-18,20-21,32H2,1-4H3,(H,33,34)/t25-,27+,28-,29?,30+/m1/s1.

What are the key properties of 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide?

2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide has a molecular weight of 571.20 g/mol, XLogP of 5.68, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide is sourced from PubChem (CID 67471448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).