N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

C25H23ClN2O4 — CID 2873599

IUPACN-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCC1CCCO1)C(=Cc1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-21-11-5-4-10-20(21)23-13-12-18(32-23)15-22(25(30)27-16-19-9-6-14-31-19)28-24(29)17-7-2-1-3-8-17/h1-5,7-8,10-13,15,19H,6,9,14,16H2,(H,27,30)(H,28,29)
InChIKeyNURMDFVDFSEBAZ-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.67
Rot. Bonds7

About N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 2873599) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID2873599
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC NameN-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESO=C(NCC1CCCO1)C(=Cc1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-21-11-5-4-10-20(21)23-13-12-18(32-23)15-22(25(30)27-16-19-9-6-14-31-19)28-24(29)17-7-2-1-3-8-17/h1-5,7-8,10-13,15,19H,6,9,14,16H2,(H,27,30)(H,28,29)
InChIKeyNURMDFVDFSEBAZ-UHFFFAOYSA-N
XLogP4.67
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
CID 45128901
N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 6241436
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
CID 3789373
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
N-[(E)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5442663
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
2-(5-formylfuran-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 169333386
2-[(3-aminobenzoyl)amino]-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 76823927
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-2-methylbenzamide
CID 133210065

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (CID 2873599) is N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCC1CCCO1)C(=Cc1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is NURMDFVDFSEBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-21-11-5-4-10-20(21)23-13-12-18(32-23)15-22(25(30)27-16-19-9-6-14-31-19)28-24(29)17-7-2-1-3-8-17/h1-5,7-8,10-13,15,19H,6,9,14,16H2,(H,27,30)(H,28,29).
What are the key properties of N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 450.92 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2873599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).