2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate

C19H18NO5- — CID 9448442

IUPAC2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
SMILESCOc1cc(/C=C/C(=O)c2c(C)cc(C)cc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H19NO5/c1-11-7-12(2)18(13(3)8-11)16(21)6-5-14-9-15(20(23)24)19(22)17(10-14)25-4/h5-10,22H,1-4H3/p-1/b6-5+
InChIKeyIJHDDCYACNBEPE-AATRIKPKSA-M
MW340.36 g/mol
LogP3.50
Rot. Bonds5

About 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate

2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate (PubChem CID 9448442) has the molecular formula C19H18NO5- and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
PubChem CID9448442
Molecular FormulaC19H18NO5-
Molecular Weight340.36 g/mol
Exact Mass340.12
IUPAC Name2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
SMILESCOc1cc(/C=C/C(=O)c2c(C)cc(C)cc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H19NO5/c1-11-7-12(2)18(13(3)8-11)16(21)6-5-14-9-15(20(23)24)19(22)17(10-14)25-4/h5-10,22H,1-4H3/p-1/b6-5+
InChIKeyIJHDDCYACNBEPE-AATRIKPKSA-M
XLogP3.50
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9034070
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7967401
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate?
The IUPAC name of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate (CID 9448442) is 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate?
The canonical SMILES for 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate is COc1cc(/C=C/C(=O)c2c(C)cc(C)cc2C)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate?
The InChIKey is IJHDDCYACNBEPE-AATRIKPKSA-M. The full InChI is InChI=1S/C19H19NO5/c1-11-7-12(2)18(13(3)8-11)16(21)6-5-14-9-15(20(23)24)19(22)17(10-14)25-4/h5-10,22H,1-4H3/p-1/b6-5+.
What are the key properties of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate?
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate has a molecular weight of 340.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate is sourced from PubChem (CID 9448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).