2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid

C15H17NO7 — CID 175131423

IUPAC2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid
SMILESCCC=C(C(=O)O)C(OC(C)=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17NO7/c1-4-5-11(15(18)19)14(23-9(2)17)10-6-7-13(22-3)12(8-10)16(20)21/h5-8,14H,4H2,1-3H3,(H,18,19)
InChIKeyOOJGBYHQUSFXKU-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.63
Rot. Bonds7

About 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid

2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid (PubChem CID 175131423) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid.

Molecular Properties

Compound Name2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid
PubChem CID175131423
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid
SMILESCCC=C(C(=O)O)C(OC(C)=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17NO7/c1-4-5-11(15(18)19)14(23-9(2)17)10-6-7-13(22-3)12(8-10)16(20)21/h5-8,14H,4H2,1-3H3,(H,18,19)
InChIKeyOOJGBYHQUSFXKU-UHFFFAOYSA-N
XLogP2.63
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
CID 175562420
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730

Frequently Asked Questions

What is the IUPAC name of 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid?
The IUPAC name of 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid (CID 175131423) is 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid.
What is the SMILES notation for 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid?
The canonical SMILES for 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid is CCC=C(C(=O)O)C(OC(C)=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid?
The InChIKey is OOJGBYHQUSFXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-4-5-11(15(18)19)14(23-9(2)17)10-6-7-13(22-3)12(8-10)16(20)21/h5-8,14H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid?
2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid has a molecular weight of 323.30 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyloxy-(4-methoxy-3-nitrophenyl)methyl]pent-2-enoic acid is sourced from PubChem (CID 175131423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).