methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate

C18H15ClF3NO5 — CID 155716097

IUPACmethyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(CC(Cc2ccc(Cl)cc2C(F)(F)F)[N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H15ClF3NO5/c1-28-17(25)12-3-2-11(16(24)8-12)7-14(23(26)27)6-10-4-5-13(19)9-15(10)18(20,21)22/h2-5,8-9,14,24H,6-7H2,1H3
InChIKeyZSHHOUXTVKEZML-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.28
Rot. Bonds6

About methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate

methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate (PubChem CID 155716097) has the molecular formula C18H15ClF3NO5 and a molecular weight of 417.77 g/mol. Its IUPAC name is methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate
PubChem CID155716097
Molecular FormulaC18H15ClF3NO5
Molecular Weight417.77 g/mol
Exact Mass417.06
IUPAC Namemethyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(CC(Cc2ccc(Cl)cc2C(F)(F)F)[N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H15ClF3NO5/c1-28-17(25)12-3-2-11(16(24)8-12)7-14(23(26)27)6-10-4-5-13(19)9-15(10)18(20,21)22/h2-5,8-9,14,24H,6-7H2,1H3
InChIKeyZSHHOUXTVKEZML-UHFFFAOYSA-N
XLogP4.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
3-bromo-4-[4-chloro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55071546
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate
CID 151020251
methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate
CID 53222141
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal
CID 91884155
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate (CID 155716097) is methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate is COC(=O)c1ccc(CC(Cc2ccc(Cl)cc2C(F)(F)F)[N+](=O)[O-])c(O)c1.
What is the InChIKey of methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate?
The InChIKey is ZSHHOUXTVKEZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO5/c1-28-17(25)12-3-2-11(16(24)8-12)7-14(23(26)27)6-10-4-5-13(19)9-15(10)18(20,21)22/h2-5,8-9,14,24H,6-7H2,1H3.
What are the key properties of methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate?
methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate has a molecular weight of 417.77 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate is sourced from PubChem (CID 155716097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).