N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide

C24H23BrN2O5 — CID 35865429

IUPACN-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C24H23BrN2O5/c1-3-30-20-15-19(27-24(29)16-8-6-5-7-9-16)21(31-4-2)14-18(20)26-23(28)13-11-17-10-12-22(25)32-17/h5-15H,3-4H2,1-2H3,(H,26,28)(H,27,29)/b13-11+
InChIKeyVTLHPVQTNJEFPQ-ACCUITESSA-N
MW499.36 g/mol
LogP5.74
Rot. Bonds9

About N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide

N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide (PubChem CID 35865429) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
PubChem CID35865429
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC NameN-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C24H23BrN2O5/c1-3-30-20-15-19(27-24(29)16-8-6-5-7-9-16)21(31-4-2)14-18(20)26-23(28)13-11-17-10-12-22(25)32-17/h5-15H,3-4H2,1-2H3,(H,26,28)(H,27,29)/b13-11+
InChIKeyVTLHPVQTNJEFPQ-ACCUITESSA-N
XLogP5.74
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.74
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

(E)-3-(5-bromofuran-2-yl)-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26663841
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642597
N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 46554620
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
3-(5-bromofuran-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 3913025
N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19236857
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
N-(4-benzamido-2,5-diethoxyphenyl)-2-methylbenzamide
CID 1051986
(E)-3-(5-bromofuran-2-yl)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 26756004

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide (CID 35865429) is N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
The InChIKey is VTLHPVQTNJEFPQ-ACCUITESSA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-3-30-20-15-19(27-24(29)16-8-6-5-7-9-16)21(31-4-2)14-18(20)26-23(28)13-11-17-10-12-22(25)32-17/h5-15H,3-4H2,1-2H3,(H,26,28)(H,27,29)/b13-11+.
What are the key properties of N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide has a molecular weight of 499.36 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide is sourced from PubChem (CID 35865429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).