(Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide

C27H24N2O6 — CID 92653611

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide (PubChem CID 92653611) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide
• PubChem CID: 92653611
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide
• SMILES: Cc1ccc([C@@H](NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C27H24N2O6/c1-17-2-6-19(7-3-17)26(27(31)28-20-8-10-21-24(15-20)33-13-12-32-21)29-25(30)11-5-18-4-9-22-23(14-18)35-16-34-22/h2-11,14-15,26H,12-13,16H2,1H3,(H,28,31)(H,29,30)/b11-5-/t26-/m1/s1
• InChIKey: VYFRVIWNVCKULY-CQEMELKOSA-N
• XLogP: 4.00
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide?

The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide (CID 92653611) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide is Cc1ccc([C@@H](NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide?

The InChIKey is VYFRVIWNVCKULY-CQEMELKOSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17-2-6-19(7-3-17)26(27(31)28-20-8-10-21-24(15-20)33-13-12-32-21)29-25(30)11-5-18-4-9-22-23(14-18)35-16-34-22/h2-11,14-15,26H,12-13,16H2,1H3,(H,28,31)(H,29,30)/b11-5-/t26-/m1/s1.

What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide?

(Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide has a molecular weight of 472.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 92653611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).