(2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

C18H16ClFN2O5 — CID 7404207

IUPAC(2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16ClFN2O5/c19-15-2-1-3-16(20)14(15)11-27-18(23)13-10-12(22(24)25)4-5-17(13)21-6-8-26-9-7-21/h1-5,10H,6-9,11H2
InChIKeyDSHSAXPYANVHQJ-UHFFFAOYSA-N
MW394.79 g/mol
LogP3.58
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

(2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404207) has the molecular formula C18H16ClFN2O5 and a molecular weight of 394.79 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404207
Molecular FormulaC18H16ClFN2O5
Molecular Weight394.79 g/mol
Exact Mass394.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16ClFN2O5/c19-15-2-1-3-16(20)14(15)11-27-18(23)13-10-12(22(24)25)4-5-17(13)21-6-8-26-9-7-21/h1-5,10H,6-9,11H2
InChIKeyDSHSAXPYANVHQJ-UHFFFAOYSA-N
XLogP3.58
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 7404207) is (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCc1c(F)cccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is DSHSAXPYANVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O5/c19-15-2-1-3-16(20)14(15)11-27-18(23)13-10-12(22(24)25)4-5-17(13)21-6-8-26-9-7-21/h1-5,10H,6-9,11H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
(2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 394.79 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).