4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate

C17H10F4NO6- — CID 8862424

IUPAC4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESO=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H11F4NO6/c18-16(19)27-10-3-4-11(15(8-10)28-17(20)21)13(23)5-1-9-2-6-14(24)12(7-9)22(25)26/h1-8,16-17,24H/p-1/b5-1+
InChIKeyFXHMDHNFXLBOBX-ORCRQEGFSA-M
MW400.26 g/mol
LogP3.77
Rot. Bonds8

About 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate

4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 8862424) has the molecular formula C17H10F4NO6- and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID8862424
Molecular FormulaC17H10F4NO6-
Molecular Weight400.26 g/mol
Exact Mass400.04
IUPAC Name4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESO=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H11F4NO6/c18-16(19)27-10-3-4-11(15(8-10)28-17(20)21)13(23)5-1-9-2-6-14(24)12(7-9)22(25)26/h1-8,16-17,24H/p-1/b5-1+
InChIKeyFXHMDHNFXLBOBX-ORCRQEGFSA-M
XLogP3.77
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.77
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)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 8862372
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7528824
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate (CID 8862424) is 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate is O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is FXHMDHNFXLBOBX-ORCRQEGFSA-M. The full InChI is InChI=1S/C17H11F4NO6/c18-16(19)27-10-3-4-11(15(8-10)28-17(20)21)13(23)5-1-9-2-6-14(24)12(7-9)22(25)26/h1-8,16-17,24H/p-1/b5-1+.
What are the key properties of 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 400.26 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 8862424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).