4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

C18H14F2NO6- — CID 9447429

IUPAC4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2cc(C)ccc2OC(F)F)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H15F2NO6/c1-10-3-6-15(27-18(19)20)12(7-10)14(22)5-4-11-8-13(21(24)25)17(23)16(9-11)26-2/h3-9,18,23H,1-2H3/p-1/b5-4+
InChIKeyJGGGGFAYRYJQJS-SNAWJCMRSA-M
MW378.31 g/mol
LogP3.48
Rot. Bonds7

About 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (PubChem CID 9447429) has the molecular formula C18H14F2NO6- and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
PubChem CID9447429
Molecular FormulaC18H14F2NO6-
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2cc(C)ccc2OC(F)F)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H15F2NO6/c1-10-3-6-15(27-18(19)20)12(7-10)14(22)5-4-11-8-13(21(24)25)17(23)16(9-11)26-2/h3-9,18,23H,1-2H3/p-1/b5-4+
InChIKeyJGGGGFAYRYJQJS-SNAWJCMRSA-M
XLogP3.48
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
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

(E)-3-(4-hydroxy-3-nitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9040214
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
CID 9448442
4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9034070
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-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (CID 9447429) is 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C/C(=O)c2cc(C)ccc2OC(F)F)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The InChIKey is JGGGGFAYRYJQJS-SNAWJCMRSA-M. The full InChI is InChI=1S/C18H15F2NO6/c1-10-3-6-15(27-18(19)20)12(7-10)14(22)5-4-11-8-13(21(24)25)17(23)16(9-11)26-2/h3-9,18,23H,1-2H3/p-1/b5-4+.
What are the key properties of 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate has a molecular weight of 378.31 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 9447429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).