[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate

C18H17NO4 — CID 8955761

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17NO4/c1-13-5-3-6-15(11-13)9-10-18(20)23-14(2)16-7-4-8-17(12-16)19(21)22/h3-12,14H,1-2H3/b10-9+/t14-/m0/s1
InChIKeyVOZCRGBEWXCWNC-HBWSCVEGSA-N
MW311.34 g/mol
LogP4.22
Rot. Bonds5

About [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate

[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8955761) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8955761
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17NO4/c1-13-5-3-6-15(11-13)9-10-18(20)23-14(2)16-7-4-8-17(12-16)19(21)22/h3-12,14H,1-2H3/b10-9+/t14-/m0/s1
InChIKeyVOZCRGBEWXCWNC-HBWSCVEGSA-N
XLogP4.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665564
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7811926
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709664
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709666
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760379
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8760521
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8955761) is [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is VOZCRGBEWXCWNC-HBWSCVEGSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13-5-3-6-15(11-13)9-10-18(20)23-14(2)16-7-4-8-17(12-16)19(21)22/h3-12,14H,1-2H3/b10-9+/t14-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8955761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).