[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate

C24H17NO5 — CID 3953343

IUPAC[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccc2ccccc12
InChIInChI=1S/C24H17NO5/c26-24(23-10-4-7-18-6-1-2-9-22(18)23)29-16-17-5-3-8-21(15-17)30-20-13-11-19(12-14-20)25(27)28/h1-15H,16H2
InChIKeyOGRBWSWNALIOIQ-UHFFFAOYSA-N
MW399.40 g/mol
LogP5.90
Rot. Bonds6

About [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate (PubChem CID 3953343) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
PubChem CID3953343
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccc2ccccc12
InChIInChI=1S/C24H17NO5/c26-24(23-10-4-7-18-6-1-2-9-22(18)23)29-16-17-5-3-8-21(15-17)30-20-13-11-19(12-14-20)25(27)28/h1-15H,16H2
InChIKeyOGRBWSWNALIOIQ-UHFFFAOYSA-N
XLogP5.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.90
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

[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 126183872
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188278
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate (CID 3953343) is [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate is O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccc2ccccc12.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate?
The InChIKey is OGRBWSWNALIOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c26-24(23-10-4-7-18-6-1-2-9-22(18)23)29-16-17-5-3-8-21(15-17)30-20-13-11-19(12-14-20)25(27)28/h1-15H,16H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 3953343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).