[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate

C20H14ClNO5 — CID 126185931

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H14ClNO5/c21-16-3-1-2-15(12-16)20(23)26-13-14-4-8-18(9-5-14)27-19-10-6-17(7-11-19)22(24)25/h1-12H,13H2
InChIKeyTZKBNNWMQVQRKJ-UHFFFAOYSA-N
MW383.79 g/mol
LogP5.40
Rot. Bonds6

About [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate

[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate (PubChem CID 126185931) has the molecular formula C20H14ClNO5 and a molecular weight of 383.79 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
PubChem CID126185931
Molecular FormulaC20H14ClNO5
Molecular Weight383.79 g/mol
Exact Mass383.06
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H14ClNO5/c21-16-3-1-2-15(12-16)20(23)26-13-14-4-8-18(9-5-14)27-19-10-6-17(7-11-19)22(24)25/h1-12H,13H2
InChIKeyTZKBNNWMQVQRKJ-UHFFFAOYSA-N
XLogP5.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.79
LogP ≤ 55.40
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

benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
CID 17369865
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate (CID 126185931) is [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate is O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate?
The InChIKey is TZKBNNWMQVQRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO5/c21-16-3-1-2-15(12-16)20(23)26-13-14-4-8-18(9-5-14)27-19-10-6-17(7-11-19)22(24)25/h1-12H,13H2.
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate?
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate has a molecular weight of 383.79 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate is sourced from PubChem (CID 126185931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).