5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid

C22H24ClF3N2O4 — CID 162583348

IUPAC5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCc1c(OCCCN(C)C2=C(Cl)CC(C(=O)O)C=C2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H24ClF3N2O4/c1-3-5-14-18(9-7-15-19(14)32-27-20(15)22(24,25)26)31-11-4-10-28(2)17-8-6-13(21(29)30)12-16(17)23/h6-9,13H,3-5,10-12H2,1-2H3,(H,29,30)
InChIKeyMESWDNKZNZAPKF-UHFFFAOYSA-N
MW472.89 g/mol
LogP5.61
Rot. Bonds9

About 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid

5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 162583348) has the molecular formula C22H24ClF3N2O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID162583348
Molecular FormulaC22H24ClF3N2O4
Molecular Weight472.89 g/mol
Exact Mass472.14
IUPAC Name5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCc1c(OCCCN(C)C2=C(Cl)CC(C(=O)O)C=C2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H24ClF3N2O4/c1-3-5-14-18(9-7-15-19(14)32-27-20(15)22(24,25)26)31-11-4-10-28(2)17-8-6-13(21(29)30)12-16(17)23/h6-9,13H,3-5,10-12H2,1-2H3,(H,29,30)
InChIKeyMESWDNKZNZAPKF-UHFFFAOYSA-N
XLogP5.61
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid (CID 162583348) is 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid is CCCc1c(OCCCN(C)C2=C(Cl)CC(C(=O)O)C=C2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MESWDNKZNZAPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4/c1-3-5-14-18(9-7-15-19(14)32-27-20(15)22(24,25)26)31-11-4-10-28(2)17-8-6-13(21(29)30)12-16(17)23/h6-9,13H,3-5,10-12H2,1-2H3,(H,29,30).
What are the key properties of 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 472.89 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 162583348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).