[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate

C19H13FN2O8 — CID 23799883

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c(=O)oc12
InChIInChI=1S/C19H13FN2O8/c1-28-15-4-2-3-10-7-12(19(25)30-17(10)15)18(24)29-9-16(23)21-14-8-11(22(26)27)5-6-13(14)20/h2-8H,9H2,1H3,(H,21,23)
InChIKeyASXUQCQMYPCXLP-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.64
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate (PubChem CID 23799883) has the molecular formula C19H13FN2O8 and a molecular weight of 416.32 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
PubChem CID23799883
Molecular FormulaC19H13FN2O8
Molecular Weight416.32 g/mol
Exact Mass416.07
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c(=O)oc12
InChIInChI=1S/C19H13FN2O8/c1-28-15-4-2-3-10-7-12(19(25)30-17(10)15)18(24)29-9-16(23)21-14-8-11(22(26)27)5-6-13(14)20/h2-8H,9H2,1H3,(H,21,23)
InChIKeyASXUQCQMYPCXLP-UHFFFAOYSA-N
XLogP2.64
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-(2-carbamoylanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23964198
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23937980
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766235
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate (CID 23799883) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate is COc1cccc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c(=O)oc12.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is ASXUQCQMYPCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O8/c1-28-15-4-2-3-10-7-12(19(25)30-17(10)15)18(24)29-9-16(23)21-14-8-11(22(26)27)5-6-13(14)20/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 416.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 23799883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).