N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide

C29H30N2O4 — CID 100501792

About N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100501792) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 100501792
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)c1
• InChI: InChI=1S/C29H30N2O4/c1-20-9-7-10-21(17-20)27(32)30-24(18-22-11-8-16-34-22)28(33)31-25-19-29(14-5-2-6-15-29)35-26-13-4-3-12-23(25)26/h3-4,7-13,16-18,25H,2,5-6,14-15,19H2,1H3,(H,30,32)(H,31,33)/b24-18-/t25-/m1/s1
• InChIKey: BJAYDWCFGXRKEJ-IURUZKCNSA-N
• XLogP: 5.70
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.70
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-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide (CID 100501792) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)c1.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide?

The InChIKey is BJAYDWCFGXRKEJ-IURUZKCNSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-20-9-7-10-21(17-20)27(32)30-24(18-22-11-8-16-34-22)28(33)31-25-19-29(14-5-2-6-15-29)35-26-13-4-3-12-23(25)26/h3-4,7-13,16-18,25H,2,5-6,14-15,19H2,1H3,(H,30,32)(H,31,33)/b24-18-/t25-/m1/s1.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide?

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 5.70, 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-[[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]prop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100501792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).