(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate

C15H11ClFNO4 — CID 29169259

IUPAC(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2ccc(F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO4/c1-9-6-10(3-5-14(9)18(20)21)15(19)22-8-11-2-4-12(17)7-13(11)16/h2-7H,8H2,1H3
InChIKeyLNWDMOOAUIZDKQ-UHFFFAOYSA-N
MW323.71 g/mol
LogP4.05
Rot. Bonds4

About (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate

(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 29169259) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
PubChem CID29169259
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2ccc(F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO4/c1-9-6-10(3-5-14(9)18(20)21)15(19)22-8-11-2-4-12(17)7-13(11)16/h2-7H,8H2,1H3
InChIKeyLNWDMOOAUIZDKQ-UHFFFAOYSA-N
XLogP4.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
(2-chloro-4-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315278
(2-chloro-4-fluorophenyl)methyl 3-methoxybenzoate
CID 2215684
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate (CID 29169259) is (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2ccc(F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is LNWDMOOAUIZDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c1-9-6-10(3-5-14(9)18(20)21)15(19)22-8-11-2-4-12(17)7-13(11)16/h2-7H,8H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate?
(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 323.71 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 29169259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).