3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

C17H15NO5 — CID 141130762

IUPAC3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOCOc1ccccc1C=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c1-22-12-23-17-5-3-2-4-14(17)8-11-16(19)13-6-9-15(10-7-13)18(20)21/h2-11H,12H2,1H3
InChIKeyKGDNGOHRRLNWQB-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.47
Rot. Bonds7

About 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 141130762) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID141130762
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOCOc1ccccc1C=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c1-22-12-23-17-5-3-2-4-14(17)8-11-16(19)13-6-9-15(10-7-13)18(20)21/h2-11H,12H2,1H3
InChIKeyKGDNGOHRRLNWQB-UHFFFAOYSA-N
XLogP3.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate
CID 10498791
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
CID 2759602
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 141130762) is 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one is COCOc1ccccc1C=CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is KGDNGOHRRLNWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-12-23-17-5-3-2-4-14(17)8-11-16(19)13-6-9-15(10-7-13)18(20)21/h2-11H,12H2,1H3.
What are the key properties of 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one?
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 313.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 141130762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).