[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate

C29H34N2O5 — CID 70139305

IUPAC[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate
SMILESCC(C)N(CC(Cc1cc(CO)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)C(C)C
InChIInChI=1S/C29H34N2O5/c1-20(2)30(21(3)4)18-26(23-8-6-5-7-9-23)17-25-16-22(19-32)10-15-28(25)36-29(33)24-11-13-27(14-12-24)31(34)35/h5-16,20-21,26,32H,17-19H2,1-4H3
InChIKeyFURQYPAQMBDLEF-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.75
Rot. Bonds11

About [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate

[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate (PubChem CID 70139305) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate
PubChem CID70139305
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate
SMILESCC(C)N(CC(Cc1cc(CO)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)C(C)C
InChIInChI=1S/C29H34N2O5/c1-20(2)30(21(3)4)18-26(23-8-6-5-7-9-23)17-25-16-22(19-32)10-15-28(25)36-29(33)24-11-13-27(14-12-24)31(34)35/h5-16,20-21,26,32H,17-19H2,1-4H3
InChIKeyFURQYPAQMBDLEF-UHFFFAOYSA-N
XLogP5.75
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate (CID 70139305) is [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate is CC(C)N(CC(Cc1cc(CO)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)C(C)C.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate?
The InChIKey is FURQYPAQMBDLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-20(2)30(21(3)4)18-26(23-8-6-5-7-9-23)17-25-16-22(19-32)10-15-28(25)36-29(33)24-11-13-27(14-12-24)31(34)35/h5-16,20-21,26,32H,17-19H2,1-4H3.
What are the key properties of [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate?
[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate has a molecular weight of 490.60 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 70139305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).