4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

C16H9Cl2FNO5- — CID 9042285

IUPAC4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2c(Cl)ccc(F)c2Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H10Cl2FNO5/c1-25-13-7-8(6-11(16(13)22)20(23)24)2-5-12(21)14-9(17)3-4-10(19)15(14)18/h2-7,22H,1H3/p-1/b5-2+
InChIKeyYUYVOXDOIIHJGP-GORDUTHDSA-M
MW385.15 g/mol
LogP4.02
Rot. Bonds5

About 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (PubChem CID 9042285) has the molecular formula C16H9Cl2FNO5- and a molecular weight of 385.15 g/mol. Its IUPAC name is 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
PubChem CID9042285
Molecular FormulaC16H9Cl2FNO5-
Molecular Weight385.15 g/mol
Exact Mass383.98
IUPAC Name4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2c(Cl)ccc(F)c2Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H10Cl2FNO5/c1-25-13-7-8(6-11(16(13)22)20(23)24)2-5-12(21)14-9(17)3-4-10(19)15(14)18/h2-7,22H,1H3/p-1/b5-2+
InChIKeyYUYVOXDOIIHJGP-GORDUTHDSA-M
XLogP4.02
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.15
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

(E)-1-(2,6-dichloro-3-fluorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 9042282
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
CID 9448442
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9034070
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (CID 9042285) is 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C/C(=O)c2c(Cl)ccc(F)c2Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The InChIKey is YUYVOXDOIIHJGP-GORDUTHDSA-M. The full InChI is InChI=1S/C16H10Cl2FNO5/c1-25-13-7-8(6-11(16(13)22)20(23)24)2-5-12(21)14-9(17)3-4-10(19)15(14)18/h2-7,22H,1H3/p-1/b5-2+.
What are the key properties of 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate has a molecular weight of 385.15 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 9042285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).