[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate

C20H14ClNO6 — CID 17369865

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C20H14ClNO6/c21-14-3-10-19(23)18(11-14)20(24)27-12-13-1-6-16(7-2-13)28-17-8-4-15(5-9-17)22(25)26/h1-11,23H,12H2
InChIKeyYGDOIWRFESXLDN-UHFFFAOYSA-N
MW399.79 g/mol
LogP5.10
Rot. Bonds6

About [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate

[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate (PubChem CID 17369865) has the molecular formula C20H14ClNO6 and a molecular weight of 399.79 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
PubChem CID17369865
Molecular FormulaC20H14ClNO6
Molecular Weight399.79 g/mol
Exact Mass399.05
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C20H14ClNO6/c21-14-3-10-19(23)18(11-14)20(24)27-12-13-1-6-16(7-2-13)28-17-8-4-15(5-9-17)22(25)26/h1-11,23H,12H2
InChIKeyYGDOIWRFESXLDN-UHFFFAOYSA-N
XLogP5.10
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
CID 43833866
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate (CID 17369865) is [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate is O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cc(Cl)ccc1O.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate?
The InChIKey is YGDOIWRFESXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO6/c21-14-3-10-19(23)18(11-14)20(24)27-12-13-1-6-16(7-2-13)28-17-8-4-15(5-9-17)22(25)26/h1-11,23H,12H2.
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate?
[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate has a molecular weight of 399.79 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 17369865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).