(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C27H32ClNO5 — CID 26400236

About (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 26400236) has the molecular formula C27H32ClNO5 and a molecular weight of 486.01 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
• PubChem CID: 26400236
• Molecular Formula: C27H32ClNO5
• Molecular Weight: 486.01 g/mol
• Exact Mass: 485.20
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccccc2Cl)cc1OCC1(C)COC1
• InChI: InChI=1S/C27H32ClNO5/c1-27(17-32-18-27)19-34-25-14-20(9-11-24(25)31-2)15-29(16-22-7-5-13-33-22)26(30)12-10-21-6-3-4-8-23(21)28/h3-4,6,8-12,14,22H,5,7,13,15-19H2,1-2H3/b12-10+/t22-/m1/s1
• InChIKey: SWDLOVFCJRRWSI-RSNBEDGSSA-N
• XLogP: 4.98
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.01
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
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 (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 26400236) is (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is COc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccccc2Cl)cc1OCC1(C)COC1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?

The InChIKey is SWDLOVFCJRRWSI-RSNBEDGSSA-N. The full InChI is InChI=1S/C27H32ClNO5/c1-27(17-32-18-27)19-34-25-14-20(9-11-24(25)31-2)15-29(16-22-7-5-13-33-22)26(30)12-10-21-6-3-4-8-23(21)28/h3-4,6,8-12,14,22H,5,7,13,15-19H2,1-2H3/b12-10+/t22-/m1/s1.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 486.01 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 26400236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).