2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid

C14H15NO8 — CID 135580984

IUPAC2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid
SMILESCOc1ccc(C(C(=C(O)O)[N+](=O)[O-])C(C(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H15NO8/c1-7(16)10(13(17)18)11(12(14(19)20)15(21)22)8-3-5-9(23-2)6-4-8/h3-6,10-11,19-20H,1-2H3,(H,17,18)
InChIKeyRGIOJRHIHSBKER-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.63
Rot. Bonds7

About 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid

2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid (PubChem CID 135580984) has the molecular formula C14H15NO8 and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid
PubChem CID135580984
Molecular FormulaC14H15NO8
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid
SMILESCOc1ccc(C(C(=C(O)O)[N+](=O)[O-])C(C(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H15NO8/c1-7(16)10(13(17)18)11(12(14(19)20)15(21)22)8-3-5-9(23-2)6-4-8/h3-6,10-11,19-20H,1-2H3,(H,17,18)
InChIKeyRGIOJRHIHSBKER-UHFFFAOYSA-N
XLogP1.63
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
3-[4-(diethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-nitrobutan-2-one
CID 87262929
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
anisole;2-nitroprop-1-ene
CID 174270920
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid?
The IUPAC name of 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid (CID 135580984) is 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid.
What is the SMILES notation for 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid?
The canonical SMILES for 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid is COc1ccc(C(C(=C(O)O)[N+](=O)[O-])C(C(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid?
The InChIKey is RGIOJRHIHSBKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO8/c1-7(16)10(13(17)18)11(12(14(19)20)15(21)22)8-3-5-9(23-2)6-4-8/h3-6,10-11,19-20H,1-2H3,(H,17,18).
What are the key properties of 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid?
2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid has a molecular weight of 325.27 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,5-dihydroxy-3-(4-methoxyphenyl)-4-nitropent-4-enoic acid is sourced from PubChem (CID 135580984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).