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

C19H18NO5- — CID 8828543

IUPAC2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
SMILESCOc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H19NO5/c1-12(2)14-5-7-15(8-6-14)17(21)9-4-13-10-16(20(23)24)19(22)18(11-13)25-3/h4-12,22H,1-3H3/p-1/b9-4+
InChIKeyDRAMNLMOVOMIRU-RUDMXATFSA-M
MW340.36 g/mol
LogP3.70
Rot. Bonds6

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

2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate (PubChem CID 8828543) 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-(4-propan-2-ylphenyl)prop-1-enyl]phenolate.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
PubChem CID8828543
Molecular FormulaC19H18NO5-
Molecular Weight340.36 g/mol
Exact Mass340.12
IUPAC Name2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
SMILESCOc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H19NO5/c1-12(2)14-5-7-15(8-6-14)17(21)9-4-13-10-16(20(23)24)19(22)18(11-13)25-3/h4-12,22H,1-3H3/p-1/b9-4+
InChIKeyDRAMNLMOVOMIRU-RUDMXATFSA-M
XLogP3.70
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.70
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
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
CID 9448442
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9034070
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate?
The IUPAC name of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate (CID 8828543) is 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate?
The canonical SMILES for 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate is COc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate?
The InChIKey is DRAMNLMOVOMIRU-RUDMXATFSA-M. The full InChI is InChI=1S/C19H19NO5/c1-12(2)14-5-7-15(8-6-14)17(21)9-4-13-10-16(20(23)24)19(22)18(11-13)25-3/h4-12,22H,1-3H3/p-1/b9-4+.
What are the key properties of 2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate?
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate has a molecular weight of 340.36 g/mol, XLogP of 3.70, 6 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-(4-propan-2-ylphenyl)prop-1-enyl]phenolate is sourced from PubChem (CID 8828543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).