(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate

C19H19NO4 — CID 7794930

IUPAC(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)c1ccc(COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO4/c1-14(2)16-9-7-15(8-10-16)13-24-19(21)12-11-17-5-3-4-6-18(17)20(22)23/h3-12,14H,13H2,1-2H3/b12-11+
InChIKeySOAIBLCQMUSZTR-VAWYXSNFSA-N
MW325.36 g/mol
LogP4.47
Rot. Bonds6

About (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate

(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 7794930) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID7794930
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)c1ccc(COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO4/c1-14(2)16-9-7-15(8-10-16)13-24-19(21)12-11-17-5-3-4-6-18(17)20(22)23/h3-12,14H,13H2,1-2H3/b12-11+
InChIKeySOAIBLCQMUSZTR-VAWYXSNFSA-N
XLogP4.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.47
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

(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 7794930) is (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is CC(C)c1ccc(COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is SOAIBLCQMUSZTR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14(2)16-9-7-15(8-10-16)13-24-19(21)12-11-17-5-3-4-6-18(17)20(22)23/h3-12,14H,13H2,1-2H3/b12-11+.
What are the key properties of (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 325.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7794930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).