methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate

C19H18N2O6 — CID 169472544

IUPACmethyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6/c1-26-18(22)16-10-9-15(17(12-16)21(24)25)8-5-11-20-19(23)27-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,20,23)
InChIKeyIYUPTGOVABBNDE-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.32
Rot. Bonds7

About methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate

methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate (PubChem CID 169472544) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
PubChem CID169472544
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namemethyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6/c1-26-18(22)16-10-9-15(17(12-16)21(24)25)8-5-11-20-19(23)27-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,20,23)
InChIKeyIYUPTGOVABBNDE-UHFFFAOYSA-N
XLogP3.32
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.32
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'}

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Related Compounds

benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472063
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472087

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate (CID 169472544) is methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(C=CCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate?
The InChIKey is IYUPTGOVABBNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-26-18(22)16-10-9-15(17(12-16)21(24)25)8-5-11-20-19(23)27-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,20,23).
What are the key properties of methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate?
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate has a molecular weight of 370.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 169472544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).