[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C19H19NO6 — CID 8665564

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C19H19NO6/c1-13(15-5-4-6-16(11-15)20(22)23)26-19(21)8-7-14-9-17(24-2)12-18(10-14)25-3/h4-13H,1-3H3/b8-7+/t13-/m0/s1
InChIKeyBIPOWLZVTNRJAQ-GWJCSSMESA-N
MW357.36 g/mol
LogP3.93
Rot. Bonds7

About [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665564) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665564
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C19H19NO6/c1-13(15-5-4-6-16(11-15)20(22)23)26-19(21)8-7-14-9-17(24-2)12-18(10-14)25-3/h4-13H,1-3H3/b8-7+/t13-/m0/s1
InChIKeyBIPOWLZVTNRJAQ-GWJCSSMESA-N
XLogP3.93
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665438
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
CID 70633561
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665564) is [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BIPOWLZVTNRJAQ-GWJCSSMESA-N. The full InChI is InChI=1S/C19H19NO6/c1-13(15-5-4-6-16(11-15)20(22)23)26-19(21)8-7-14-9-17(24-2)12-18(10-14)25-3/h4-13H,1-3H3/b8-7+/t13-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 357.36 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).