tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate

C27H27ClF3NO4 — CID 143012713

IUPACtert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C=CC=C(c2cccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C27H27ClF3NO4/c1-26(2,3)36-25(34)18-7-4-6-17(10-11-18)19-8-5-9-21(14-19)35-16-24(33)32-20-12-13-23(28)22(15-20)27(29,30)31/h4-9,12-15,18H,10-11,16H2,1-3H3,(H,32,33)
InChIKeyNEOKWZSOWDXHCX-UHFFFAOYSA-N
MW521.96 g/mol
LogP7.07
Rot. Bonds6

About tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate

tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate (PubChem CID 143012713) has the molecular formula C27H27ClF3NO4 and a molecular weight of 521.96 g/mol. Its IUPAC name is tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate
PubChem CID143012713
Molecular FormulaC27H27ClF3NO4
Molecular Weight521.96 g/mol
Exact Mass521.16
IUPAC Nametert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C=CC=C(c2cccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C27H27ClF3NO4/c1-26(2,3)36-25(34)18-7-4-6-17(10-11-18)19-8-5-9-21(14-19)35-16-24(33)32-20-12-13-23(28)22(15-20)27(29,30)31/h4-9,12-15,18H,10-11,16H2,1-3H3,(H,32,33)
InChIKeyNEOKWZSOWDXHCX-UHFFFAOYSA-N
XLogP7.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate with MolForge

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Related Compounds

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CID 67161060
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19171329
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
2-(2-chlorophenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 19171328
1-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]triazole-4-carboxylic acid
CID 90113665
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 1185679
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
2-(2-bromo-4-methylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2058795
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 1188923
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate (CID 143012713) is tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate is CC(C)(C)OC(=O)C1C=CC=C(c2cccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate?
The InChIKey is NEOKWZSOWDXHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3NO4/c1-26(2,3)36-25(34)18-7-4-6-17(10-11-18)19-8-5-9-21(14-19)35-16-24(33)32-20-12-13-23(28)22(15-20)27(29,30)31/h4-9,12-15,18H,10-11,16H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate?
tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate has a molecular weight of 521.96 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]cyclohepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 143012713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).