N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C31H30N2O7 — CID 6679788

About N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6679788) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6679788
• Molecular Formula: C31H30N2O7
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)OC(c2cccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)O1
• InChI: InChI=1S/C31H30N2O7/c1-3-13-33(2)17-24-16-27(20-9-7-19(18-34)8-10-20)39-31(38-24)22-5-4-6-23(14-22)32-28(35)21-11-12-25-26(15-21)30(37)40-29(25)36/h3-12,14-15,24,27,31,34H,1,13,16-18H2,2H3,(H,32,35)/t24-,27+,31?/m0/s1
• InChIKey: RGCLDOIQZOFMBJ-YZTXBMTJSA-N
• XLogP: 4.41
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6679788) is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)OC(c2cccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)O1.

What is the InChIKey of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is RGCLDOIQZOFMBJ-YZTXBMTJSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-3-13-33(2)17-24-16-27(20-9-7-19(18-34)8-10-20)39-31(38-24)22-5-4-6-23(14-22)32-28(35)21-11-12-25-26(15-21)30(37)40-29(25)36/h3-12,14-15,24,27,31,34H,1,13,16-18H2,2H3,(H,32,35)/t24-,27+,31?/m0/s1.

What are the key properties of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6679788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).