3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide

C26H20N2O5 — CID 16814881

IUPAC3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H20N2O5/c1-16-6-10-18(11-7-16)27-26(30)25-24(19-4-2-3-5-20(19)33-25)28-23(29)13-9-17-8-12-21-22(14-17)32-15-31-21/h2-14H,15H2,1H3,(H,27,30)(H,28,29)/b13-9-
InChIKeyFCBOHNTYINXHAG-LCYFTJDESA-N
MW440.46 g/mol
LogP5.37
Rot. Bonds5

About 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide

3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 16814881) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
PubChem CID16814881
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H20N2O5/c1-16-6-10-18(11-7-16)27-26(30)25-24(19-4-2-3-5-20(19)33-25)28-23(29)13-9-17-8-12-21-22(14-17)32-15-31-21/h2-14H,15H2,1H3,(H,27,30)(H,28,29)/b13-9-
InChIKeyFCBOHNTYINXHAG-LCYFTJDESA-N
XLogP5.37
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-(3-phenylprop-2-enoylamino)-1-benzofuran-2-carboxamide
CID 7159740
N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7205124
N-(3,4-difluorophenyl)-3-(3-phenylprop-2-enoylamino)-1-benzofuran-2-carboxamide
CID 71962835
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 3445612
N-(1,3-benzodioxol-5-yl)-3-(3-phenylpropanoylamino)-1-benzofuran-2-carboxamide
CID 16818279
N-(1,3-benzodioxol-5-yl)-2-methyl-1-benzofuran-3-carboxamide
CID 110703196
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
3-(furan-2-carbonylamino)-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 20875399
3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
CID 5093888
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-(4-fluorophenyl)-3-[[2-(3-methylphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 20875320

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide (CID 16814881) is 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)/C=C\c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is FCBOHNTYINXHAG-LCYFTJDESA-N. The full InChI is InChI=1S/C26H20N2O5/c1-16-6-10-18(11-7-16)27-26(30)25-24(19-4-2-3-5-20(19)33-25)28-23(29)13-9-17-8-12-21-22(14-17)32-15-31-21/h2-14H,15H2,1H3,(H,27,30)(H,28,29)/b13-9-.
What are the key properties of 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide?
3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16814881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).