ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate

C27H29BrF3NO6 — CID 89316998

IUPACethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)CBr)cc2)oc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOC1
InChIInChI=1S/C27H29BrF3NO6/c1-2-37-26(35)21-13-23(17-5-3-16(4-6-17)22(33)14-28)38-25(21)32(20-11-12-36-15-20)24(34)18-7-9-19(10-8-18)27(29,30)31/h3-6,13,18-20H,2,7-12,14-15H2,1H3
InChIKeyZMKFFSFNPJHXLZ-UHFFFAOYSA-N
MW600.43 g/mol
LogP6.19
Rot. Bonds8

About ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate

ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate (PubChem CID 89316998) has the molecular formula C27H29BrF3NO6 and a molecular weight of 600.43 g/mol. Its IUPAC name is ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
PubChem CID89316998
Molecular FormulaC27H29BrF3NO6
Molecular Weight600.43 g/mol
Exact Mass599.11
IUPAC Nameethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)CBr)cc2)oc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOC1
InChIInChI=1S/C27H29BrF3NO6/c1-2-37-26(35)21-13-23(17-5-3-16(4-6-17)22(33)14-28)38-25(21)32(20-11-12-36-15-20)24(34)18-7-9-19(10-8-18)27(29,30)31/h3-6,13,18-20H,2,7-12,14-15H2,1H3
InChIKeyZMKFFSFNPJHXLZ-UHFFFAOYSA-N
XLogP6.19
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.43
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate (CID 89316998) is ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C(=O)CBr)cc2)oc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOC1.
What is the InChIKey of ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
The InChIKey is ZMKFFSFNPJHXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrF3NO6/c1-2-37-26(35)21-13-23(17-5-3-16(4-6-17)22(33)14-28)38-25(21)32(20-11-12-36-15-20)24(34)18-7-9-19(10-8-18)27(29,30)31/h3-6,13,18-20H,2,7-12,14-15H2,1H3.
What are the key properties of ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate?
ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate has a molecular weight of 600.43 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2-bromoacetyl)phenyl]-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate is sourced from PubChem (CID 89316998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).