1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol

C24H26N2O5 — CID 44523467

IUPAC1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol
SMILESC[C@@H](COc1ccccc1)NCC(O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C24H26N2O5/c1-18(16-30-21-10-6-3-7-11-21)25-15-23(27)20-12-13-22(26(28)29)24(14-20)31-17-19-8-4-2-5-9-19/h2-14,18,23,25,27H,15-17H2,1H3/t18-,23?/m0/s1
InChIKeyGDLGJIDTGIHIIX-XNUZUHMRSA-N
MW422.48 g/mol
LogP4.26
Rot. Bonds11

About 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol

1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol (PubChem CID 44523467) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol
PubChem CID44523467
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol
SMILESC[C@@H](COc1ccccc1)NCC(O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C24H26N2O5/c1-18(16-30-21-10-6-3-7-11-21)25-15-23(27)20-12-13-22(26(28)29)24(14-20)31-17-19-8-4-2-5-9-19/h2-14,18,23,25,27H,15-17H2,1H3/t18-,23?/m0/s1
InChIKeyGDLGJIDTGIHIIX-XNUZUHMRSA-N
XLogP4.26
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol?
The IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol (CID 44523467) is 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol.
What is the SMILES notation for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol?
The canonical SMILES for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol is C[C@@H](COc1ccccc1)NCC(O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1.
What is the InChIKey of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol?
The InChIKey is GDLGJIDTGIHIIX-XNUZUHMRSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-18(16-30-21-10-6-3-7-11-21)25-15-23(27)20-12-13-22(26(28)29)24(14-20)31-17-19-8-4-2-5-9-19/h2-14,18,23,25,27H,15-17H2,1H3/t18-,23?/m0/s1.
What are the key properties of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol?
1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol has a molecular weight of 422.48 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol is sourced from PubChem (CID 44523467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).