prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C37H39NO6S — CID 4284890

About prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 4284890) has the molecular formula C37H39NO6S and a molecular weight of 625.79 g/mol. Its IUPAC name is prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 4284890
• Molecular Formula: C37H39NO6S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.25
• IUPAC Name: prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3OC)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H39NO6S/c1-4-21-42-37(40)38-22-30-9-5-6-10-31(30)27-17-19-29(20-18-27)36-43-33(24-45-34-12-8-7-11-32(34)41-3)25(2)35(44-36)28-15-13-26(23-39)14-16-28/h4-20,25,33,35-36,39H,1,21-24H2,2-3H3,(H,38,40)
• InChIKey: FBNXDFNKFBTLRI-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 4284890) is prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3OC)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The InChIKey is FBNXDFNKFBTLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO6S/c1-4-21-42-37(40)38-22-30-9-5-6-10-31(30)27-17-19-29(20-18-27)36-43-33(24-45-34-12-8-7-11-32(34)41-3)25(2)35(44-36)28-15-13-26(23-39)14-16-28/h4-20,25,33,35-36,39H,1,21-24H2,2-3H3,(H,38,40).

What are the key properties of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 625.79 g/mol, XLogP of 7.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 4284890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).