N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide

C27H28N2O4 — CID 133160787

About N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide (PubChem CID 133160787) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide
• PubChem CID: 133160787
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide
• SMILES: Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C27H28N2O4/c1-17-11-12-21-23(16-27(3,4)33-24(21)14-17)29-26(31)22(15-19-9-7-13-32-19)28-25(30)20-10-6-5-8-18(20)2/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-
• InChIKey: BARURGRPTXANIR-JCMHNJIXSA-N
• XLogP: 5.09
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide (CID 133160787) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide is Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide?

The InChIKey is BARURGRPTXANIR-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-11-12-21-23(16-27(3,4)33-24(21)14-17)29-26(31)22(15-19-9-7-13-32-19)28-25(30)20-10-6-5-8-18(20)2/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide?

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 444.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 133160787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).