N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide

C34H33ClN2O6 — CID 4687512

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide (PubChem CID 4687512) has the molecular formula C34H33ClN2O6 and a molecular weight of 601.10 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide
• PubChem CID: 4687512
• Molecular Formula: C34H33ClN2O6
• Molecular Weight: 601.10 g/mol
• Exact Mass: 600.20
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H33ClN2O6/c1-5-14-36(33(40)23-7-9-25(10-8-23)34(2,3)4)19-31(38)37(17-22-6-12-29-30(15-22)43-21-42-29)18-24-20-41-28-13-11-26(35)16-27(28)32(24)39/h5-13,15-16,20H,1,14,17-19,21H2,2-4H3
• InChIKey: HBAYNGUWIODPTO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.10
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide (CID 4687512) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide?

The InChIKey is HBAYNGUWIODPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O6/c1-5-14-36(33(40)23-7-9-25(10-8-23)34(2,3)4)19-31(38)37(17-22-6-12-29-30(15-22)43-21-42-29)18-24-20-41-28-13-11-26(35)16-27(28)32(24)39/h5-13,15-16,20H,1,14,17-19,21H2,2-4H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide has a molecular weight of 601.10 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 4687512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).