1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one

C16H12FNO5 — CID 4827526

IUPAC1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccccc2F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12FNO5/c1-23-15-9-10(8-13(16(15)20)18(21)22)6-7-14(19)11-4-2-3-5-12(11)17/h2-9,20H,1H3
InChIKeyICPOWOYYVANASZ-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one

1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one (PubChem CID 4827526) has the molecular formula C16H12FNO5 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
PubChem CID4827526
Molecular FormulaC16H12FNO5
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Name1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccccc2F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12FNO5/c1-23-15-9-10(8-13(16(15)20)18(21)22)6-7-14(19)11-4-2-3-5-12(11)17/h2-9,20H,1H3
InChIKeyICPOWOYYVANASZ-UHFFFAOYSA-N
XLogP3.34
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.34
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'}

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Related Compounds

(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
(E)-1-(2,5-dimethylfuran-3-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 9034071
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one (CID 4827526) is 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccccc2F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
The InChIKey is ICPOWOYYVANASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5/c1-23-15-9-10(8-13(16(15)20)18(21)22)6-7-14(19)11-4-2-3-5-12(11)17/h2-9,20H,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one has a molecular weight of 317.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4827526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).