(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

C16H12ClFN2O7 — CID 55487110

IUPAC(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H12ClFN2O7/c1-25-13-5-8(4-10(17)15(13)26-7-14(19)21)16(22)27-12-6-9(18)2-3-11(12)20(23)24/h2-6H,7H2,1H3,(H2,19,21)
InChIKeySVVHSJRSDOBBBK-UHFFFAOYSA-N
MW398.73 g/mol
LogP2.48
Rot. Bonds7

About (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (PubChem CID 55487110) has the molecular formula C16H12ClFN2O7 and a molecular weight of 398.73 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
PubChem CID55487110
Molecular FormulaC16H12ClFN2O7
Molecular Weight398.73 g/mol
Exact Mass398.03
IUPAC Name(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H12ClFN2O7/c1-25-13-5-8(4-10(17)15(13)26-7-14(19)21)16(22)27-12-6-9(18)2-3-11(12)20(23)24/h2-6H,7H2,1H3,(H2,19,21)
InChIKeySVVHSJRSDOBBBK-UHFFFAOYSA-N
XLogP2.48
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(3-chlorophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24590765
prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 47139600
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 16961898
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24651976
2-[2-chloro-4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methoxyphenoxy]acetamide
CID 34822497
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(3-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
CID 18136436

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (CID 55487110) is (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is COc1cc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc(Cl)c1OCC(N)=O.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The InChIKey is SVVHSJRSDOBBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O7/c1-25-13-5-8(4-10(17)15(13)26-7-14(19)21)16(22)27-12-6-9(18)2-3-11(12)20(23)24/h2-6H,7H2,1H3,(H2,19,21).
What are the key properties of (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate has a molecular weight of 398.73 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 55487110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).