[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C26H24F5NO6 — CID 54012899

IUPAC[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(NC(=O)C(F)F)c1CC=C(C)CCC(=O)Oc1ccccc1C(F)(F)F)C(=O)OC2
InChIInChI=1S/C26H24F5NO6/c1-13(9-11-19(33)38-18-7-5-4-6-17(18)26(29,30)31)8-10-15-21(32-24(34)23(27)28)20-16(12-37-25(20)35)14(2)22(15)36-3/h4-8,23H,9-12H2,1-3H3,(H,32,34)
InChIKeyKTPRKQOJVXHHMD-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.77
Rot. Bonds9

About [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54012899) has the molecular formula C26H24F5NO6 and a molecular weight of 541.47 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID54012899
Molecular FormulaC26H24F5NO6
Molecular Weight541.47 g/mol
Exact Mass541.15
IUPAC Name[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(NC(=O)C(F)F)c1CC=C(C)CCC(=O)Oc1ccccc1C(F)(F)F)C(=O)OC2
InChIInChI=1S/C26H24F5NO6/c1-13(9-11-19(33)38-18-7-5-4-6-17(18)26(29,30)31)8-10-15-21(32-24(34)23(27)28)20-16(12-37-25(20)35)14(2)22(15)36-3/h4-8,23H,9-12H2,1-3H3,(H,32,34)
InChIKeyKTPRKQOJVXHHMD-UHFFFAOYSA-N
XLogP5.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54295778
(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046806
tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54094771
(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046769
(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046793
tert-butyl 6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54076827
propyl 6-[4-[(2,2-dichloro-2-fluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54440170
propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046774
3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046748
propyl 6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54020933
3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54134247
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54012899) is [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(NC(=O)C(F)F)c1CC=C(C)CCC(=O)Oc1ccccc1C(F)(F)F)C(=O)OC2.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is KTPRKQOJVXHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5NO6/c1-13(9-11-19(33)38-18-7-5-4-6-17(18)26(29,30)31)8-10-15-21(32-24(34)23(27)28)20-16(12-37-25(20)35)14(2)22(15)36-3/h4-8,23H,9-12H2,1-3H3,(H,32,34).
What are the key properties of [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
[2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 541.47 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54012899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).