(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate

C15H11ClFNO6 — CID 55333701

IUPAC(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C15H11ClFNO6/c1-22-13-6-8(5-10(16)14(13)23-2)15(19)24-12-7-9(17)3-4-11(12)18(20)21/h3-7H,1-2H3
InChIKeyOANNLHBWGRXHTA-UHFFFAOYSA-N
MW355.71 g/mol
LogP3.62
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate

(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate (PubChem CID 55333701) has the molecular formula C15H11ClFNO6 and a molecular weight of 355.71 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
PubChem CID55333701
Molecular FormulaC15H11ClFNO6
Molecular Weight355.71 g/mol
Exact Mass355.03
IUPAC Name(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C15H11ClFNO6/c1-22-13-6-8(5-10(16)14(13)23-2)15(19)24-12-7-9(17)3-4-11(12)18(20)21/h3-7H,1-2H3
InChIKeyOANNLHBWGRXHTA-UHFFFAOYSA-N
XLogP3.62
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55487110
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(2-fluorophenyl) 3,5-dichloro-4-methoxybenzoate
CID 2242663
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
CID 47097369
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate (CID 55333701) is (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc(Cl)c1OC.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is OANNLHBWGRXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO6/c1-22-13-6-8(5-10(16)14(13)23-2)15(19)24-12-7-9(17)3-4-11(12)18(20)21/h3-7H,1-2H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate?
(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 355.71 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 55333701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).