methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate

C18H18N2O4 — CID 163463854

IUPACmethyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c1-13(15-6-4-3-5-7-15)19-16-10-8-14(9-11-18(21)24-2)12-17(16)20(22)23/h3-13,19H,1-2H3/b11-9+
InChIKeyBQVZGKNFYGIIBJ-PKNBQFBNSA-N
MW326.35 g/mol
LogP3.95
Rot. Bonds6

About methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate

methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate (PubChem CID 163463854) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
PubChem CID163463854
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c1-13(15-6-4-3-5-7-15)19-16-10-8-14(9-11-18(21)24-2)12-17(16)20(22)23/h3-13,19H,1-2H3/b11-9+
InChIKeyBQVZGKNFYGIIBJ-PKNBQFBNSA-N
XLogP3.95
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 95278467
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CID 76869863
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
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methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
CID 133277107
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133423198
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate (CID 163463854) is methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate?
The InChIKey is BQVZGKNFYGIIBJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-13(15-6-4-3-5-7-15)19-16-10-8-14(9-11-18(21)24-2)12-17(16)20(22)23/h3-13,19H,1-2H3/b11-9+.
What are the key properties of methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate?
methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 163463854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).