3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid

C17H13NO6 — CID 67709199

IUPAC3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCC(=O)Oc1ccc(C(=CC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13NO6/c1-11(19)24-15-8-4-13(5-9-15)16(10-17(20)21)12-2-6-14(7-3-12)18(22)23/h2-10H,1H3,(H,20,21)
InChIKeyQSJFOAULEHHUCZ-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.04
Rot. Bonds5

About 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid

3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 67709199) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID67709199
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
SMILESCC(=O)Oc1ccc(C(=CC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13NO6/c1-11(19)24-15-8-4-13(5-9-15)16(10-17(20)21)12-2-6-14(7-3-12)18(22)23/h2-10H,1H3,(H,20,21)
InChIKeyQSJFOAULEHHUCZ-UHFFFAOYSA-N
XLogP3.04
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.04
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
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CID 175833825
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CID 14923215
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
(4-benzoylphenyl) 4-nitrobenzoate
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[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid (CID 67709199) is 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid is CC(=O)Oc1ccc(C(=CC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is QSJFOAULEHHUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c1-11(19)24-15-8-4-13(5-9-15)16(10-17(20)21)12-2-6-14(7-3-12)18(22)23/h2-10H,1H3,(H,20,21).
What are the key properties of 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid?
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 327.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 67709199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).