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

C26H26F3NO6 — CID 87248245

IUPACphenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C26H26F3NO6/c1-15(11-13-20(31)36-17-8-6-5-7-9-17)10-12-18-22(30(3)25(33)26(27,28)29)21-19(14-35-24(21)32)16(2)23(18)34-4/h5-10H,11-14H2,1-4H3/b15-10+
InChIKeyHVOGDDQWIMWQHY-XNTDXEJSSA-N
MW505.49 g/mol
LogP5.07
Rot. Bonds8

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

phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 87248245) has the molecular formula C26H26F3NO6 and a molecular weight of 505.49 g/mol. Its IUPAC name is phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namephenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID87248245
Molecular FormulaC26H26F3NO6
Molecular Weight505.49 g/mol
Exact Mass505.17
IUPAC Namephenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)Oc1ccccc1)C(=O)OC2
InChIInChI=1S/C26H26F3NO6/c1-15(11-13-20(31)36-17-8-6-5-7-9-17)10-12-18-22(30(3)25(33)26(27,28)29)21-19(14-35-24(21)32)16(2)23(18)34-4/h5-10H,11-14H2,1-4H3/b15-10+
InChIKeyHVOGDDQWIMWQHY-XNTDXEJSSA-N
XLogP5.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
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

CID 129696364
CID 129696364
CID 18658447
CID 18658447
CID 18658451
CID 18658451
CID 18658459
CID 18658459
CID 18658461
CID 18658461
CID 18658463
CID 18658463
CID 19390665
CID 19390665
CID 19434206
CID 19434206
CID 19434218
CID 19434218
CID 19434224
CID 19434224
CID 19434227
CID 19434227
CID 22413444
CID 22413444

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 87248245) is phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)Oc1ccccc1)C(=O)OC2.
What is the InChIKey of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is HVOGDDQWIMWQHY-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H26F3NO6/c1-15(11-13-20(31)36-17-8-6-5-7-9-17)10-12-18-22(30(3)25(33)26(27,28)29)21-19(14-35-24(21)32)16(2)23(18)34-4/h5-10H,11-14H2,1-4H3/b15-10+.
What are the key properties of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 505.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 87248245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).