(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate

C21H17NO5 — CID 7794848

IUPAC(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccccc2Oc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5/c1-15-18(11-7-12-19(15)22(24)25)21(23)26-14-16-8-5-6-13-20(16)27-17-9-3-2-4-10-17/h2-13H,14H2,1H3
InChIKeyFFPUEEIUXOCZNQ-UHFFFAOYSA-N
MW363.37 g/mol
LogP5.05
Rot. Bonds6

About (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate

(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate (PubChem CID 7794848) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
PubChem CID7794848
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccccc2Oc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5/c1-15-18(11-7-12-19(15)22(24)25)21(23)26-14-16-8-5-6-13-20(16)27-17-9-3-2-4-10-17/h2-13H,14H2,1H3
InChIKeyFFPUEEIUXOCZNQ-UHFFFAOYSA-N
XLogP5.05
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(2-phenoxyphenyl)methyl 2-hydroxybenzoate
CID 7890581
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate
CID 2880867
2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217

Frequently Asked Questions

What is the IUPAC name of (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate (CID 7794848) is (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCc2ccccc2Oc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate?
The InChIKey is FFPUEEIUXOCZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-15-18(11-7-12-19(15)22(24)25)21(23)26-14-16-8-5-6-13-20(16)27-17-9-3-2-4-10-17/h2-13H,14H2,1H3.
What are the key properties of (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate?
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate has a molecular weight of 363.37 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7794848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).