3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane

C22H20ClNO5 — CID 144892144

IUPAC3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane
SMILESCC.O=C(O)c1cccc(-c2cc(Cl)cc([N+](=O)[O-])c2OCc2ccccc2)c1
InChIInChI=1S/C20H14ClNO5.C2H6/c21-16-10-17(14-7-4-8-15(9-14)20(23)24)19(18(11-16)22(25)26)27-12-13-5-2-1-3-6-13;1-2/h1-11H,12H2,(H,23,24);1-2H3
InChIKeyIYISOMMZURCYTL-UHFFFAOYSA-N
MW413.86 g/mol
LogP6.22
Rot. Bonds6

About 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane

3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane (PubChem CID 144892144) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane.

Molecular Properties

Compound Name3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane
PubChem CID144892144
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane
SMILESCC.O=C(O)c1cccc(-c2cc(Cl)cc([N+](=O)[O-])c2OCc2ccccc2)c1
InChIInChI=1S/C20H14ClNO5.C2H6/c21-16-10-17(14-7-4-8-15(9-14)20(23)24)19(18(11-16)22(25)26)27-12-13-5-2-1-3-6-13;1-2/h1-11H,12H2,(H,23,24);1-2H3
InChIKeyIYISOMMZURCYTL-UHFFFAOYSA-N
XLogP6.22
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-3-nitro-2-phenylmethoxyphenol;ethane
CID 143239378
3-(3-amino-2-phenylmethoxyphenyl)benzoic acid
CID 141486571
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
N-[2-(5-chloro-3-nitro-2-phenylmethoxyphenoxy)ethyl]-N-methylpropan-1-amine
CID 58657510
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126313835
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 5042114
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
CID 19777441

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane?
The IUPAC name of 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane (CID 144892144) is 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane.
What is the SMILES notation for 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane?
The canonical SMILES for 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane is CC.O=C(O)c1cccc(-c2cc(Cl)cc([N+](=O)[O-])c2OCc2ccccc2)c1.
What is the InChIKey of 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane?
The InChIKey is IYISOMMZURCYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO5.C2H6/c21-16-10-17(14-7-4-8-15(9-14)20(23)24)19(18(11-16)22(25)26)27-12-13-5-2-1-3-6-13;1-2/h1-11H,12H2,(H,23,24);1-2H3.
What are the key properties of 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane?
3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane has a molecular weight of 413.86 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-nitro-2-phenylmethoxyphenyl)benzoic acid;ethane is sourced from PubChem (CID 144892144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).