N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C25H29N3O9 — CID 45032250

About N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 45032250) has the molecular formula C25H29N3O9 and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 45032250
• Molecular Formula: C25H29N3O9
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2C(=O)/C=C/c2ccc(N(C)C)cc2)OC(CO)C(O)C1O
• InChI: InChI=1S/C25H29N3O9/c1-14(30)26-22-24(33)23(32)21(13-29)37-25(22)36-20-11-9-17(28(34)35)12-18(20)19(31)10-6-15-4-7-16(8-5-15)27(2)3/h4-12,21-25,29,32-33H,13H2,1-3H3,(H,26,30)/b10-6+
• InChIKey: OMUFEMGYFCVHKE-UXBLZVDNSA-N
• XLogP: 0.88
• TPSA: 171.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 45032250) is N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2C(=O)/C=C/c2ccc(N(C)C)cc2)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is OMUFEMGYFCVHKE-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H29N3O9/c1-14(30)26-22-24(33)23(32)21(13-29)37-25(22)36-20-11-9-17(28(34)35)12-18(20)19(31)10-6-15-4-7-16(8-5-15)27(2)3/h4-12,21-25,29,32-33H,13H2,1-3H3,(H,26,30)/b10-6+.

What are the key properties of N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 515.52 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 45032250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).