[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C28H18ClN3O6 — CID 4308541

IUPAC[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C28H18ClN3O6/c29-24-16-22(32(34)35)12-15-25(24)37-23-13-6-18(7-14-23)17-36-28(33)21-10-8-20(9-11-21)27-31-30-26(38-27)19-4-2-1-3-5-19/h1-16H,17H2
InChIKeyRTNVAJNLXMVGNA-UHFFFAOYSA-N
MW527.92 g/mol
LogP7.11
Rot. Bonds8

About [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 4308541) has the molecular formula C28H18ClN3O6 and a molecular weight of 527.92 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID4308541
Molecular FormulaC28H18ClN3O6
Molecular Weight527.92 g/mol
Exact Mass527.09
IUPAC Name[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C28H18ClN3O6/c29-24-16-22(32(34)35)12-15-25(24)37-23-13-6-18(7-14-23)17-36-28(33)21-10-8-20(9-11-21)27-31-30-26(38-27)19-4-2-1-3-5-19/h1-16H,17H2
InChIKeyRTNVAJNLXMVGNA-UHFFFAOYSA-N
XLogP7.11
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene
CID 1313653
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
methyl 3-nitro-5-[5-[4-(phenoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 2650274
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
2-(2-chloro-4-nitrophenoxy)benzamide
CID 9251332

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 4308541) is [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is RTNVAJNLXMVGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3O6/c29-24-16-22(32(34)35)12-15-25(24)37-23-13-6-18(7-14-23)17-36-28(33)21-10-8-20(9-11-21)27-31-30-26(38-27)19-4-2-1-3-5-19/h1-16H,17H2.
What are the key properties of [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
[4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 527.92 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenoxy)phenyl]methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 4308541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).