N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C24H19F3N2O6 — CID 43038208

IUPACN-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc2c1OCCO2
InChIInChI=1S/C24H19F3N2O6/c1-32-19-11-14(12-20-22(19)35-10-9-34-20)4-7-21(30)29-17-6-5-15(13-16(17)24(25,26)27)28-23(31)18-3-2-8-33-18/h2-8,11-13H,9-10H2,1H3,(H,28,31)(H,29,30)/b7-4+
InChIKeyLAOUWESQLFNNME-QPJJXVBHSA-N
MW488.42 g/mol
LogP4.98
Rot. Bonds6

About N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 43038208) has the molecular formula C24H19F3N2O6 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID43038208
Molecular FormulaC24H19F3N2O6
Molecular Weight488.42 g/mol
Exact Mass488.12
IUPAC NameN-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc2c1OCCO2
InChIInChI=1S/C24H19F3N2O6/c1-32-19-11-14(12-20-22(19)35-10-9-34-20)4-7-21(30)29-17-6-5-15(13-16(17)24(25,26)27)28-23(31)18-3-2-8-33-18/h2-8,11-13H,9-10H2,1H3,(H,28,31)(H,29,30)/b7-4+
InChIKeyLAOUWESQLFNNME-QPJJXVBHSA-N
XLogP4.98
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide with MolForge

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Related Compounds

methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 26062121
N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55501031
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-[2-(difluoromethylsulfanyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 36672954
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33312057

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 43038208) is N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc2c1OCCO2.
What is the InChIKey of N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is LAOUWESQLFNNME-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H19F3N2O6/c1-32-19-11-14(12-20-22(19)35-10-9-34-20)4-7-21(30)29-17-6-5-15(13-16(17)24(25,26)27)28-23(31)18-3-2-8-33-18/h2-8,11-13H,9-10H2,1H3,(H,28,31)(H,29,30)/b7-4+.
What are the key properties of N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 43038208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).