(5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate

C18H14FNO7 — CID 44717430

IUPAC(5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate
SMILESCOc1ccccc1C1OC(=O)C[C@@H]1C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14FNO7/c1-25-14-5-3-2-4-11(14)17-12(9-16(21)27-17)18(22)26-15-8-10(19)6-7-13(15)20(23)24/h2-8,12,17H,9H2,1H3/t12-,17?/m0/s1
InChIKeyKZCCZGYXUKCONJ-WHUIICBVSA-N
MW375.31 g/mol
LogP2.95
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate

(5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate (PubChem CID 44717430) has the molecular formula C18H14FNO7 and a molecular weight of 375.31 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate
PubChem CID44717430
Molecular FormulaC18H14FNO7
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name(5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate
SMILESCOc1ccccc1C1OC(=O)C[C@@H]1C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14FNO7/c1-25-14-5-3-2-4-11(14)17-12(9-16(21)27-17)18(22)26-15-8-10(19)6-7-13(15)20(23)24/h2-8,12,17H,9H2,1H3/t12-,17?/m0/s1
InChIKeyKZCCZGYXUKCONJ-WHUIICBVSA-N
XLogP2.95
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate?
The IUPAC name of (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate (CID 44717430) is (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate is COc1ccccc1C1OC(=O)C[C@@H]1C(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate?
The InChIKey is KZCCZGYXUKCONJ-WHUIICBVSA-N. The full InChI is InChI=1S/C18H14FNO7/c1-25-14-5-3-2-4-11(14)17-12(9-16(21)27-17)18(22)26-15-8-10(19)6-7-13(15)20(23)24/h2-8,12,17H,9H2,1H3/t12-,17?/m0/s1.
What are the key properties of (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate?
(5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 44717430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).