N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C27H28N2O5 — CID 133251738

About N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 133251738) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 133251738
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
• SMILES: COc1ccc2c(c1)OC(C)(C)CC2NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C27H28N2O5/c1-17-7-5-8-18(13-17)25(30)28-22(14-20-9-6-12-33-20)26(31)29-23-16-27(2,3)34-24-15-19(32-4)10-11-21(23)24/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-14-
• InChIKey: BYMCMPDISOKKSP-HMAPJEAMSA-N
• XLogP: 4.79
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 133251738) is N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide is COc1ccc2c(c1)OC(C)(C)CC2NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1.

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

The InChIKey is BYMCMPDISOKKSP-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17-7-5-8-18(13-17)25(30)28-22(14-20-9-6-12-33-20)26(31)29-23-16-27(2,3)34-24-15-19(32-4)10-11-21(23)24/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-14-.

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

N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 133251738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).