[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate

C19H19NO5 — CID 46895111

IUPAC[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate
SMILESC=C(c1ccccc1[N+](=O)[O-])C(COCc1ccccc1)OC(C)=O
InChIInChI=1S/C19H19NO5/c1-14(17-10-6-7-11-18(17)20(22)23)19(25-15(2)21)13-24-12-16-8-4-3-5-9-16/h3-11,19H,1,12-13H2,2H3
InChIKeyAWBQVNXIDGQAPP-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.76
Rot. Bonds8

About [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate

[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate (PubChem CID 46895111) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate
PubChem CID46895111
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate
SMILESC=C(c1ccccc1[N+](=O)[O-])C(COCc1ccccc1)OC(C)=O
InChIInChI=1S/C19H19NO5/c1-14(17-10-6-7-11-18(17)20(22)23)19(25-15(2)21)13-24-12-16-8-4-3-5-9-16/h3-11,19H,1,12-13H2,2H3
InChIKeyAWBQVNXIDGQAPP-UHFFFAOYSA-N
XLogP3.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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CID 118705262
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
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CID 175296200
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CID 11483480
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CID 19891435
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
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CID 15965802
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CID 175214238
[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
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CID 18355089

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate?
The IUPAC name of [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate (CID 46895111) is [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate.
What is the SMILES notation for [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate?
The canonical SMILES for [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate is C=C(c1ccccc1[N+](=O)[O-])C(COCc1ccccc1)OC(C)=O.
What is the InChIKey of [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate?
The InChIKey is AWBQVNXIDGQAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-14(17-10-6-7-11-18(17)20(22)23)19(25-15(2)21)13-24-12-16-8-4-3-5-9-16/h3-11,19H,1,12-13H2,2H3.
What are the key properties of [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate?
[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate has a molecular weight of 341.36 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate is sourced from PubChem (CID 46895111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).