[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate

C25H30N2O7 — CID 87591526

IUPAC[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate
SMILESCC(C)(C)OC(NC=O)C1(c2ccccc2)CCC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H30N2O7/c1-24(2,3)34-22(26-17-28)25(18-7-5-4-6-8-18)15-13-21(14-16-25)33-23(29)32-20-11-9-19(10-12-20)27(30)31/h4-12,17,21-22H,13-16H2,1-3H3,(H,26,28)
InChIKeyFBXYTORJCOBYLO-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.88
Rot. Bonds8

About [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate

[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate (PubChem CID 87591526) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate
PubChem CID87591526
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate
SMILESCC(C)(C)OC(NC=O)C1(c2ccccc2)CCC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H30N2O7/c1-24(2,3)34-22(26-17-28)25(18-7-5-4-6-8-18)15-13-21(14-16-25)33-23(29)32-20-11-9-19(10-12-20)27(30)31/h4-12,17,21-22H,13-16H2,1-3H3,(H,26,28)
InChIKeyFBXYTORJCOBYLO-UHFFFAOYSA-N
XLogP4.88
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate (CID 87591526) is [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate is CC(C)(C)OC(NC=O)C1(c2ccccc2)CCC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate?
The InChIKey is FBXYTORJCOBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-24(2,3)34-22(26-17-28)25(18-7-5-4-6-8-18)15-13-21(14-16-25)33-23(29)32-20-11-9-19(10-12-20)27(30)31/h4-12,17,21-22H,13-16H2,1-3H3,(H,26,28).
What are the key properties of [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate?
[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate has a molecular weight of 470.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 87591526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).